2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C16H14ClN5O — CID 122190031

IUPAC2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C16H14ClN5O/c1-2-12-7-14(23)22-16(20-12)13(8-18)15(21-22)19-9-10-3-5-11(17)6-4-10/h3-7,19,21H,2,9H2,1H3
InChIKeyJBWXRZGPKHWISF-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.72
Rot. Bonds4

About 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190031) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190031
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C16H14ClN5O/c1-2-12-7-14(23)22-16(20-12)13(8-18)15(21-22)19-9-10-3-5-11(17)6-4-10/h3-7,19,21H,2,9H2,1H3
InChIKeyJBWXRZGPKHWISF-UHFFFAOYSA-N
XLogP2.72
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 78319104
CID 78319104
CID 122190020
CID 122190020
CID 122190028
CID 122190028
CID 793394
CID 793394
CID 1079880
CID 1079880
CID 819028
CID 819028
CID 1265655
CID 1265655
CID 16457428
CID 16457428
CID 90454817
CID 90454817
CID 667280
CID 667280
CID 1264254
CID 1264254
CID 122190009
CID 122190009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190031) is 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is JBWXRZGPKHWISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-2-12-7-14(23)22-16(20-12)13(8-18)15(21-22)19-9-10-3-5-11(17)6-4-10/h3-7,19,21H,2,9H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 327.78 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-ethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).