5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile

C16H17ClN4 — CID 100764251

IUPAC5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile
SMILESN#Cc1c(C2CCCC2)nn(Cc2ccccc2Cl)c1N
InChIInChI=1S/C16H17ClN4/c17-14-8-4-3-7-12(14)10-21-16(19)13(9-18)15(20-21)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,10,19H2
InChIKeyCTOXHSZMTLXOJZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.70
Rot. Bonds3

About 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile

5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile (PubChem CID 100764251) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile
PubChem CID100764251
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile
SMILESN#Cc1c(C2CCCC2)nn(Cc2ccccc2Cl)c1N
InChIInChI=1S/C16H17ClN4/c17-14-8-4-3-7-12(14)10-21-16(19)13(9-18)15(20-21)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,10,19H2
InChIKeyCTOXHSZMTLXOJZ-UHFFFAOYSA-N
XLogP3.70
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile (CID 100764251) is 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile is N#Cc1c(C2CCCC2)nn(Cc2ccccc2Cl)c1N.
What is the InChIKey of 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile?
The InChIKey is CTOXHSZMTLXOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c17-14-8-4-3-7-12(14)10-21-16(19)13(9-18)15(20-21)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,10,19H2.
What are the key properties of 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile?
5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2-chlorophenyl)methyl]-3-cyclopentylpyrazole-4-carbonitrile is sourced from PubChem (CID 100764251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).