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

C18H18N4O2 — CID 118908382

IUPAC5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C
InChIInChI=1S/C18H18N4O2/c1-10(2)15-16(12-5-6-14(24-4)11(3)7-12)21-17-13(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3
InChIKeyJFCPHKPEFZCUCT-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.00
Rot. Bonds3

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

5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 118908382) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID118908382
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C
InChIInChI=1S/C18H18N4O2/c1-10(2)15-16(12-5-6-14(24-4)11(3)7-12)21-17-13(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3
InChIKeyJFCPHKPEFZCUCT-UHFFFAOYSA-N
XLogP3.00
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 118908382) is 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is JFCPHKPEFZCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-10(2)15-16(12-5-6-14(24-4)11(3)7-12)21-17-13(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3.
What are the key properties of 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118908382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).