N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C37H43ClN4O4 — CID 71611500

About N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611500) has the molecular formula C37H43ClN4O4 and a molecular weight of 643.23 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 71611500
• Molecular Formula: C37H43ClN4O4
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.30
• IUPAC Name: N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3ccc(OC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
• InChI: InChI=1S/C37H43ClN4O4/c1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(28-14-16-35(46-4)32(38)22-28)21-31(34)36(44)41-23-29-12-10-9-11-26(29)20-30(41)24-43/h9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t30-/m0/s1
• InChIKey: QBVDPLDMCFAXEV-PMERELPUSA-N
• XLogP: 7.11
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611500) is N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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(-c3ccc(OC)c(Cl)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.

What is the InChIKey of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is QBVDPLDMCFAXEV-PMERELPUSA-N. The full InChI is InChI=1S/C37H43ClN4O4/c1-5-7-17-40(18-8-6-2)37(45)33-19-25(3)42(39-33)34-15-13-27(28-14-16-35(46-4)32(38)22-28)21-31(34)36(44)41-23-29-12-10-9-11-26(29)20-30(41)24-43/h9-16,19,21-22,30,43H,5-8,17-18,20,23-24H2,1-4H3/t30-/m0/s1.

What are the key properties of N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 643.23 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-(3-chloro-4-methoxyphenyl)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).