N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

C122H140N20O14 — CID 162077624

About N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 162077624) has the molecular formula C122H140N20O14 and a molecular weight of 2110.59 g/mol. Its IUPAC name is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 162077624
• Molecular Formula: C122H140N20O14
• Molecular Weight: 2110.59 g/mol
• Exact Mass: 2109.09
• IUPAC Name: N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC#N)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C42H49N7O5.C40H45N7O5.C40H46N6O4/c1-6-8-21-46(22-9-7-2)41(53)36-23-28(3)48(44-36)37-20-19-32(25-35(37)40(52)47-26-31-16-14-13-15-30(31)24-34(47)27-50)43-39(51)38-29(4)45(5)49(42(38)54)33-17-11-10-12-18-33;1-4-6-17-45(18-7-5-2)40(52)36-19-26(3)47(44-36)37-16-15-30(41-38(50)35-23-34(42-43-35)28-13-10-14-32(49)21-28)22-33(37)39(51)46-24-29-12-9-8-11-27(29)20-31(46)25-48;1-4-6-21-44(22-7-5-2)40(50)36-23-28(3)46(43-36)37-18-17-32(42-38(48)34(19-20-41)29-13-9-8-10-14-29)25-35(37)39(49)45-26-31-16-12-11-15-30(31)24-33(45)27-47/h10-20,23,25,34,50H,6-9,21-22,24,26-27H2,1-5H3,(H,43,51);8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43);8-18,23,25,33-34,47H,4-7,19,21-22,24,26-27H2,1-3H3,(H,42,48)/t34-;31-;33-,34?/m000/s1
• InChIKey: ZBXJVMDOFSWYRE-DQIDBUEFSA-N
• XLogP: 18.38
• TPSA: 422.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.59
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide (CID 162077624) is N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC#N)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(-c4cccc(O)c4)n[nH]3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is ZBXJVMDOFSWYRE-DQIDBUEFSA-N. The full InChI is InChI=1S/C42H49N7O5.C40H45N7O5.C40H46N6O4/c1-6-8-21-46(22-9-7-2)41(53)36-23-28(3)48(44-36)37-20-19-32(25-35(37)40(52)47-26-31-16-14-13-15-30(31)24-34(47)27-50)43-39(51)38-29(4)45(5)49(42(38)54)33-17-11-10-12-18-33;1-4-6-17-45(18-7-5-2)40(52)36-19-26(3)47(44-36)37-16-15-30(41-38(50)35-23-34(42-43-35)28-13-10-14-32(49)21-28)22-33(37)39(51)46-24-29-12-9-8-11-27(29)20-31(46)25-48;1-4-6-21-44(22-7-5-2)40(50)36-23-28(3)46(43-36)37-18-17-32(42-38(48)34(19-20-41)29-13-9-8-10-14-29)25-35(37)39(49)45-26-31-16-12-11-15-30(31)24-33(45)27-47/h10-20,23,25,34,50H,6-9,21-22,24,26-27H2,1-5H3,(H,43,51);8-16,19,21-23,31,48-49H,4-7,17-18,20,24-25H2,1-3H3,(H,41,50)(H,42,43);8-18,23,25,33-34,47H,4-7,19,21-22,24,26-27H2,1-3H3,(H,42,48)/t34-;31-;33-,34?/m000/s1.

What are the key properties of N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide?

N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2110.59 g/mol, XLogP of 18.38, 40 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide;N,N-dibutyl-1-[4-[(3-cyano-2-phenylpropanoyl)amino]-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-(3-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162077624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).