N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

C39H51N7O3 — CID 123954206

About N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 123954206) has the molecular formula C39H51N7O3 and a molecular weight of 665.88 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 123954206
• Molecular Formula: C39H51N7O3
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.41
• IUPAC Name: N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)nn3CC)cc2C(=O)N2Cc3ccccc3CC2C)n1
• InChI: InChI=1S/C39H51N7O3/c1-8-11-19-43(20-12-9-2)39(49)34-22-28(7)46(42-34)35-18-17-31(40-37(47)36-24-33(26(4)5)41-45(36)10-3)23-32(35)38(48)44-25-30-16-14-13-15-29(30)21-27(44)6/h13-18,22-24,26-27H,8-12,19-21,25H2,1-7H3,(H,40,47)
• InChIKey: RYTWOFIMOLOOEX-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 105.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 123954206) is N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cc(C(C)C)nn3CC)cc2C(=O)N2Cc3ccccc3CC2C)n1.

What is the InChIKey of N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is RYTWOFIMOLOOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O3/c1-8-11-19-43(20-12-9-2)39(49)34-22-28(7)46(42-34)35-18-17-31(40-37(47)36-24-33(26(4)5)41-45(36)10-3)23-32(35)38(48)44-25-30-16-14-13-15-29(30)21-27(44)6/h13-18,22-24,26-27H,8-12,19-21,25H2,1-7H3,(H,40,47).

What are the key properties of N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide?

N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 665.88 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-1-[4-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-2-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 123954206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).