5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C14H9ClN4O2 — CID 90109319

IUPAC5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(C#N)c3n2)ccc1Cl
InChIInChI=1S/C14H9ClN4O2/c1-21-12-4-8(2-3-10(12)15)11-5-13(20)19-14(18-11)9(6-16)7-17-19/h2-5,7,17H,1H3
InChIKeyIGTLCKVGGPMBRS-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.22
Rot. Bonds2

About 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90109319) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90109319
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(-c2cc(=O)n3[nH]cc(C#N)c3n2)ccc1Cl
InChIInChI=1S/C14H9ClN4O2/c1-21-12-4-8(2-3-10(12)15)11-5-13(20)19-14(18-11)9(6-16)7-17-19/h2-5,7,17H,1H3
InChIKeyIGTLCKVGGPMBRS-UHFFFAOYSA-N
XLogP2.22
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90109319) is 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1cc(-c2cc(=O)n3[nH]cc(C#N)c3n2)ccc1Cl.
What is the InChIKey of 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is IGTLCKVGGPMBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c1-21-12-4-8(2-3-10(12)15)11-5-13(20)19-14(18-11)9(6-16)7-17-19/h2-5,7,17H,1H3.
What are the key properties of 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 300.71 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90109319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).