N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide

C75H85ClN10O7 — CID 158033874

IUPACN,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(-c4nnc(C)o4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O4.C36H41ClN4O3/c1-5-7-18-43(19-8-6-2)39(48)35-20-26(3)45(42-35)36-17-16-30(28-14-11-15-31(21-28)37-41-40-27(4)49-37)23-34(36)38(47)44-24-32-13-10-9-12-29(32)22-33(44)25-46;1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-14-28(26-12-15-30(37)16-13-26)22-32(34)35(43)40-23-29-11-9-8-10-27(29)21-31(40)24-42/h9-17,20-21,23,33,46H,5-8,18-19,22,24-25H2,1-4H3;8-17,20,22,31,42H,4-7,18-19,21,23-24H2,1-3H3/t33-;31-/m00/s1
InChIKeyFHMWFZILECTOTC-GHPMXZMHSA-N
MW1274.02 g/mol
LogP13.91
Rot. Bonds23

About N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158033874) has the molecular formula C75H85ClN10O7 and a molecular weight of 1274.02 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID158033874
Molecular FormulaC75H85ClN10O7
Molecular Weight1274.02 g/mol
Exact Mass1272.63
IUPAC NameN,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(-c4nnc(C)o4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H44N6O4.C36H41ClN4O3/c1-5-7-18-43(19-8-6-2)39(48)35-20-26(3)45(42-35)36-17-16-30(28-14-11-15-31(21-28)37-41-40-27(4)49-37)23-34(36)38(47)44-24-32-13-10-9-12-29(32)22-33(44)25-46;1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-14-28(26-12-15-30(37)16-13-26)22-32(34)35(43)40-23-29-11-9-8-10-27(29)21-31(40)24-42/h9-17,20-21,23,33,46H,5-8,18-19,22,24-25H2,1-4H3;8-17,20,22,31,42H,4-7,18-19,21,23-24H2,1-3H3/t33-;31-/m00/s1
InChIKeyFHMWFZILECTOTC-GHPMXZMHSA-N
XLogP13.91
TPSA196.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.02
LogP ≤ 513.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 158033874) is N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(-c4nnc(C)o4)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is FHMWFZILECTOTC-GHPMXZMHSA-N. The full InChI is InChI=1S/C39H44N6O4.C36H41ClN4O3/c1-5-7-18-43(19-8-6-2)39(48)35-20-26(3)45(42-35)36-17-16-30(28-14-11-15-31(21-28)37-41-40-27(4)49-37)23-34(36)38(47)44-24-32-13-10-9-12-29(32)22-33(44)25-46;1-4-6-18-39(19-7-5-2)36(44)33-20-25(3)41(38-33)34-17-14-28(26-12-15-30(37)16-13-26)22-32(34)35(43)40-23-29-11-9-8-10-27(29)21-31(40)24-42/h9-17,20-21,23,33,46H,5-8,18-19,22,24-25H2,1-4H3;8-17,20,22,31,42H,4-7,18-19,21,23-24H2,1-3H3/t33-;31-/m00/s1.
What are the key properties of N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1274.02 g/mol, XLogP of 13.91, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-(4-chlorophenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158033874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).