3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C12H9ClN4O — CID 137226430

IUPAC3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-6-14-10-9(7-2-4-8(13)5-3-7)16-17-11(10)12(18)15-6/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyCVCDGVMGVIDTJX-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.28
Rot. Bonds1

About 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 137226430) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID137226430
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H9ClN4O/c1-6-14-10-9(7-2-4-8(13)5-3-7)16-17-11(10)12(18)15-6/h2-5H,1H3,(H,16,17)(H,14,15,18)
InChIKeyCVCDGVMGVIDTJX-UHFFFAOYSA-N
XLogP2.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864990
5-(3-Chlorobenzyl)-3-isopropyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135418212
5-(4-Chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626422
5-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626438
5-(3,4-Dichloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626440
5-Methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157959
5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157994
5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157995
N-tert-butyl-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 24178138
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46865210
[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
CID 127032394
5-phenyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 136056127

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 137226430) is 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is Cc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CVCDGVMGVIDTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-6-14-10-9(7-2-4-8(13)5-3-7)16-17-11(10)12(18)15-6/h2-5H,1H3,(H,16,17)(H,14,15,18).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 137226430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).