7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H13ClN4O — CID 82274397

IUPAC7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(Cl)c1CCOc1ccccc1
InChIInChI=1S/C16H13ClN4O/c1-11-14(7-8-22-13-5-3-2-4-6-13)15(17)21-16(20-11)12(9-18)10-19-21/h2-6,10H,7-8H2,1H3
InChIKeyFLHDXHDJLCQKLE-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.18
Rot. Bonds4

About 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 82274397) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID82274397
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC Name7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1nc2c(C#N)cnn2c(Cl)c1CCOc1ccccc1
InChIInChI=1S/C16H13ClN4O/c1-11-14(7-8-22-13-5-3-2-4-6-13)15(17)21-16(20-11)12(9-18)10-19-21/h2-6,10H,7-8H2,1H3
InChIKeyFLHDXHDJLCQKLE-UHFFFAOYSA-N
XLogP3.18
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dichloro-6-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 114514531
methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
5-methyl-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 1079878
5,7-dichloro-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 114514536
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]propanamide
CID 55899485
2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 55623710
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
6-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 69154726
5,7-dichloro-6-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 114514541
N-(2-benzylsulfonylethyl)-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 47056071
7-methyl-6-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-3,5-dicarbonitrile
CID 25022674
7-chloro-3,6-diethyl-5-methylpyrazolo[1,5-a]pyrimidine
CID 104621763

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 82274397) is 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1nc2c(C#N)cnn2c(Cl)c1CCOc1ccccc1.
What is the InChIKey of 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FLHDXHDJLCQKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O/c1-11-14(7-8-22-13-5-3-2-4-6-13)15(17)21-16(20-11)12(9-18)10-19-21/h2-6,10H,7-8H2,1H3.
What are the key properties of 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 312.76 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-6-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 82274397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).