N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C110H126Cl2F2N12O9 — CID 161257078

IUPACN,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(Cl)c3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O3.C36H40Cl2N4O3.C36H40F2N4O3/c1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-4-6-17-40(18-7-5-2)36(45)32-19-24(3)42(39-32)33-16-15-26(29-13-10-14-31(37)34(29)38)21-30(33)35(44)41-22-27-12-9-8-11-25(27)20-28(41)23-43;1-4-6-16-40(17-7-5-2)36(45)33-18-24(3)42(39-33)34-15-13-26(27-12-14-31(37)32(38)21-27)20-30(34)35(44)41-22-28-11-9-8-10-25(28)19-29(41)23-43/h10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;8-16,19,21,28,43H,4-7,17-18,20,22-23H2,1-3H3;8-15,18,20-21,29,43H,4-7,16-17,19,22-23H2,1-3H3/t33-;28-;29-/m000/s1
InChIKeyVCBHPMTUVZLVQI-FUSCWQTRSA-N
MW1869.19 g/mol
LogP21.55
Rot. Bonds33

About N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 161257078) has the molecular formula C110H126Cl2F2N12O9 and a molecular weight of 1869.19 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID161257078
Molecular FormulaC110H126Cl2F2N12O9
Molecular Weight1869.19 g/mol
Exact Mass1866.91
IUPAC NameN,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(Cl)c3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C38H46N4O3.C36H40Cl2N4O3.C36H40F2N4O3/c1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-4-6-17-40(18-7-5-2)36(45)32-19-24(3)42(39-32)33-16-15-26(29-13-10-14-31(37)34(29)38)21-30(33)35(44)41-22-27-12-9-8-11-25(27)20-28(41)23-43;1-4-6-16-40(17-7-5-2)36(45)33-18-24(3)42(39-33)34-15-13-26(27-12-14-31(37)32(38)21-27)20-30(34)35(44)41-22-28-11-9-8-10-25(28)19-29(41)23-43/h10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;8-16,19,21,28,43H,4-7,17-18,20,22-23H2,1-3H3;8-15,18,20-21,29,43H,4-7,16-17,19,22-23H2,1-3H3/t33-;28-;29-/m000/s1
InChIKeyVCBHPMTUVZLVQI-FUSCWQTRSA-N
XLogP21.55
TPSA236.01 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.19
LogP ≤ 521.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 161257078) is N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cc(C)cc(C)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(F)c(F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(Cl)c3Cl)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VCBHPMTUVZLVQI-FUSCWQTRSA-N. The full InChI is InChI=1S/C38H46N4O3.C36H40Cl2N4O3.C36H40F2N4O3/c1-6-8-16-40(17-9-7-2)38(45)35-21-28(5)42(39-35)36-15-14-30(32-19-26(3)18-27(4)20-32)23-34(36)37(44)41-24-31-13-11-10-12-29(31)22-33(41)25-43;1-4-6-17-40(18-7-5-2)36(45)32-19-24(3)42(39-32)33-16-15-26(29-13-10-14-31(37)34(29)38)21-30(33)35(44)41-22-27-12-9-8-11-25(27)20-28(41)23-43;1-4-6-16-40(17-7-5-2)36(45)33-18-24(3)42(39-33)34-15-13-26(27-12-14-31(37)32(38)21-27)20-30(34)35(44)41-22-28-11-9-8-10-25(28)19-29(41)23-43/h10-15,18-21,23,33,43H,6-9,16-17,22,24-25H2,1-5H3;8-16,19,21,28,43H,4-7,17-18,20,22-23H2,1-3H3;8-15,18,20-21,29,43H,4-7,16-17,19,22-23H2,1-3H3/t33-;28-;29-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1869.19 g/mol, XLogP of 21.55, 33 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(2,3-dichlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,4-difluorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[4-(3,5-dimethylphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 161257078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).