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

C36H40ClN5O3 — CID 44570089

IUPAC1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C36H40ClN5O3/c1-4-6-20-40(21-7-5-2)36(45)33-32(37)25(3)42(39-33)31-18-17-29(38-34(43)27-14-9-8-10-15-27)23-30(31)35(44)41-22-19-26-13-11-12-16-28(26)24-41/h8-18,23H,4-7,19-22,24H2,1-3H3,(H,38,43)
InChIKeyZSAFZGXHHLMXSO-UHFFFAOYSA-N
MW626.20 g/mol
LogP7.33
Rot. Bonds11

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

1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (PubChem CID 44570089) has the molecular formula C36H40ClN5O3 and a molecular weight of 626.20 g/mol. Its IUPAC name is 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
PubChem CID44570089
Molecular FormulaC36H40ClN5O3
Molecular Weight626.20 g/mol
Exact Mass625.28
IUPAC Name1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIInChI=1S/C36H40ClN5O3/c1-4-6-20-40(21-7-5-2)36(45)33-32(37)25(3)42(39-33)31-18-17-29(38-34(43)27-14-9-8-10-15-27)23-30(31)35(44)41-22-19-26-13-11-12-16-28(26)24-41/h8-18,23H,4-7,19-22,24H2,1-3H3,(H,38,43)
InChIKeyZSAFZGXHHLMXSO-UHFFFAOYSA-N
XLogP7.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.20
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide (CID 44570089) is 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)c3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl.
What is the InChIKey of 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
The InChIKey is ZSAFZGXHHLMXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O3/c1-4-6-20-40(21-7-5-2)36(45)33-32(37)25(3)42(39-33)31-18-17-29(38-34(43)27-14-9-8-10-15-27)23-30(31)35(44)41-22-19-26-13-11-12-16-28(26)24-41/h8-18,23H,4-7,19-22,24H2,1-3H3,(H,38,43).
What are the key properties of 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide?
1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide has a molecular weight of 626.20 g/mol, XLogP of 7.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzamido-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44570089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).