1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile

C23H23N5O2 — CID 147172683

IUPAC1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)C1
InChIInChI=1S/C23H23N5O2/c24-11-15-13-27(14-15)23(30)19-12-25-28-21(29)10-20(26-22(19)28)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-10,12,15-16,25H,1-5,13-14H2
InChIKeyCGTUSYZGKSSIFB-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.33
Rot. Bonds3

About 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile

1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile (PubChem CID 147172683) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile
PubChem CID147172683
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(C(=O)c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)C1
InChIInChI=1S/C23H23N5O2/c24-11-15-13-27(14-15)23(30)19-12-25-28-21(29)10-20(26-22(19)28)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-10,12,15-16,25H,1-5,13-14H2
InChIKeyCGTUSYZGKSSIFB-UHFFFAOYSA-N
XLogP3.33
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

5-(4-cyclohexylphenyl)-3-[(2S)-2-ethylazetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 158883781
5-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-3-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 170027470
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852426
N-cyclopropyl-7-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155775673
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 176938827
ethyl 5-(4-cyclohexyloxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(4-cyclopentylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[4-(4,4-difluorocyclohexyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(3-methyl-4-phenoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 158168376
3-(17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-17-carbonyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 43817822
5-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 83678981
2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
CID 171713982
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
5-(3-cyano-4-hydroxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90111856
N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 59333256

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile (CID 147172683) is 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile is N#CC1CN(C(=O)c2c[nH]n3c(=O)cc(-c4ccc(C5CCCCC5)cc4)nc23)C1.
What is the InChIKey of 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile?
The InChIKey is CGTUSYZGKSSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-11-15-13-27(14-15)23(30)19-12-25-28-21(29)10-20(26-22(19)28)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-10,12,15-16,25H,1-5,13-14H2.
What are the key properties of 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile?
1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclohexylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 147172683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).