N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide

C27H33ClN4O4 — CID 118332387

IUPACN-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C(C)C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H33ClN4O4/c1-17(2)25-24(26(35)32(31(25)5)19-10-8-7-9-11-19)30-23(34)16-27(3,4)15-22(33)29-20-14-18(28)12-13-21(20)36-6/h7-14,17H,15-16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyYQBVITWITLSJGO-UHFFFAOYSA-N
MW513.04 g/mol
LogP5.34
Rot. Bonds9

About N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide

N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide (PubChem CID 118332387) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide
PubChem CID118332387
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide
SMILESCOc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C(C)C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C27H33ClN4O4/c1-17(2)25-24(26(35)32(31(25)5)19-10-8-7-9-11-19)30-23(34)16-27(3,4)15-22(33)29-20-14-18(28)12-13-21(20)36-6/h7-14,17H,15-16H2,1-6H3,(H,29,33)(H,30,34)
InChIKeyYQBVITWITLSJGO-UHFFFAOYSA-N
XLogP5.34
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N'-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-3,3-dimethylpentanediamide
CID 118332019
N-(5-chloro-2-methoxyphenyl)-3-methoxy-3-methylbutanamide
CID 129040736
methyl 2-[4-[[4-[(5-chloro-2-ethoxybenzoyl)amino]-3,3-dimethylbutanoyl]amino]-2-methyl-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 118332473
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 1105001
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
5-(5-chloro-2-methoxyanilino)-3-ethyl-3-methyl-5-oxopentanoic acid
CID 129040731
6-(5-chloro-2-ethoxy-3-pyridinyl)-3,3-dimethyl-N-[1-methyl-5-[1-(methylamino)ethyl]-3-oxo-2-phenylpyrazol-4-yl]-6-oxohexanamide
CID 147226555
N-(5-chloro-2-methoxyphenyl)-2,2-dimethyl-N'-(2-propan-2-ylphenyl)propanediamide
CID 108968437
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)acetamide
CID 2666806
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide (CID 118332387) is N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide is COc1ccc(Cl)cc1NC(=O)CC(C)(C)CC(=O)Nc1c(C(C)C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide?
The InChIKey is YQBVITWITLSJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-17(2)25-24(26(35)32(31(25)5)19-10-8-7-9-11-19)30-23(34)16-27(3,4)15-22(33)29-20-14-18(28)12-13-21(20)36-6/h7-14,17H,15-16H2,1-6H3,(H,29,33)(H,30,34).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide?
N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide has a molecular weight of 513.04 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-N'-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)pentanediamide is sourced from PubChem (CID 118332387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).