4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide

C26H27ClN4O2 — CID 53003716

IUPAC4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C26H27ClN4O2/c27-21-12-10-19(11-13-21)23-16-24-30(25(32)14-15-31(24)29-23)17-18-6-8-20(9-7-18)26(33)28-22-4-2-1-3-5-22/h6-13,16,22H,1-5,14-15,17H2,(H,28,33)
InChIKeyQGORCSZLKIRGQV-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.20
Rot. Bonds5

About 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide (PubChem CID 53003716) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
PubChem CID53003716
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
SMILESO=C(NC1CCCCC1)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C26H27ClN4O2/c27-21-12-10-19(11-13-21)23-16-24-30(25(32)14-15-31(24)29-23)17-18-6-8-20(9-7-18)26(33)28-22-4-2-1-3-5-22/h6-13,16,22H,1-5,14-15,17H2,(H,28,33)
InChIKeyQGORCSZLKIRGQV-UHFFFAOYSA-N
XLogP5.20
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53049892
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
CID 53049943
2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
N-(1,1-dioxothiolan-3-yl)-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53003703
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53049963
N-[[(2R)-oxolan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 92745318
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
N-cyclopropyl-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919984
N-[(2-chlorophenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920134
2-(4-methoxyphenyl)-4-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53049920
4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 20920133

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide (CID 53003716) is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide is O=C(NC1CCCCC1)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide?
The InChIKey is QGORCSZLKIRGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c27-21-12-10-19(11-13-21)23-16-24-30(25(32)14-15-31(24)29-23)17-18-6-8-20(9-7-18)26(33)28-22-4-2-1-3-5-22/h6-13,16,22H,1-5,14-15,17H2,(H,28,33).
What are the key properties of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide?
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide has a molecular weight of 462.98 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide is sourced from PubChem (CID 53003716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).