5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H15N5O — CID 90454641

IUPAC5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C#N
InChIInChI=1S/C18H15N5O/c1-10(2)15-16(12-5-4-11(3)13(6-12)7-19)22-17-14(8-20)9-21-23(17)18(15)24/h4-6,9-10,21H,1-3H3
InChIKeyZCQDUZXSSKSCQC-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.86
Rot. Bonds2

About 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454641) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454641
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C#N
InChIInChI=1S/C18H15N5O/c1-10(2)15-16(12-5-4-11(3)13(6-12)7-19)22-17-14(8-20)9-21-23(17)18(15)24/h4-6,9-10,21H,1-3H3
InChIKeyZCQDUZXSSKSCQC-UHFFFAOYSA-N
XLogP2.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454687
5-(4-aminophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454741
5-(3,5-dichlorophenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454371
5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454579
7-oxo-6-propan-2-yl-5-(3-pyrazol-1-ylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454849
5-(1-methylpyrazol-4-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454574
3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N-propylbenzamide
CID 123418283
N-[3-[3-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenyl]phenyl]methanesulfonamide
CID 90454752
7-oxo-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426836
7-oxo-5-(1-phenylpyrazol-4-yl)-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454565
5-(dimethylamino)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 155522231
4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)-N,N-dipropylbenzenesulfonamide
CID 90454850

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454641) is 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C#N.
What is the InChIKey of 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZCQDUZXSSKSCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-10(2)15-16(12-5-4-11(3)13(6-12)7-19)22-17-14(8-20)9-21-23(17)18(15)24/h4-6,9-10,21H,1-3H3.
What are the key properties of 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-4-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).