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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide

C113H126Cl2F2N12O10 — CID 159106213

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159106213) has the molecular formula C113H126Cl2F2N12O10 and a molecular weight of 1921.23 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 159106213
• Molecular Formula: C113H126Cl2F2N12O10
• Molecular Weight: 1921.23 g/mol
• Exact Mass: 1918.91
• IUPAC Name: 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: 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(-c3ccc(OC)c4ccccc34)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
• InChI: InChI=1S/C41H46N4O4.C36H40Cl2N4O3.C36H40F2N4O3/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46;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/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3;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/t32-;28-;29-/m000/s1
• InChIKey: KDXPAXCUAVIMDR-UTOGAFPPSA-N
• XLogP: 22.10
• TPSA: 245.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.23
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide (CID 159106213) 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide is 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(-c3ccc(OC)c4ccccc34)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is KDXPAXCUAVIMDR-UTOGAFPPSA-N. The full InChI is InChI=1S/C41H46N4O4.C36H40Cl2N4O3.C36H40F2N4O3/c1-5-7-21-43(22-8-6-2)41(48)37-23-28(3)45(42-37)38-19-17-30(33-18-20-39(49-4)35-16-12-11-15-34(33)35)25-36(38)40(47)44-26-31-14-10-9-13-29(31)24-32(44)27-46;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/h9-20,23,25,32,46H,5-8,21-22,24,26-27H2,1-4H3;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/t32-;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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1921.23 g/mol, XLogP of 22.10, 34 rotatable bonds, 3 hydrogen bond donors, and 16 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-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(4-methoxynaphthalen-1-yl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159106213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).