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

C14H15ClN4 — CID 100762129

IUPAC5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
SMILESCCCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N
InChIInChI=1S/C14H15ClN4/c1-2-7-19-14(17)12(9-16)13(18-19)8-10-3-5-11(15)6-4-10/h3-6H,2,7-8,17H2,1H3
InChIKeyBKLWQTOPEXGBHT-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.99
Rot. Bonds4

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

5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile (PubChem CID 100762129) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
PubChem CID100762129
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
SMILESCCCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N
InChIInChI=1S/C14H15ClN4/c1-2-7-19-14(17)12(9-16)13(18-19)8-10-3-5-11(15)6-4-10/h3-6H,2,7-8,17H2,1H3
InChIKeyBKLWQTOPEXGBHT-UHFFFAOYSA-N
XLogP2.99
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile (CID 100762129) is 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile is CCCn1nc(Cc2ccc(Cl)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile?
The InChIKey is BKLWQTOPEXGBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-2-7-19-14(17)12(9-16)13(18-19)8-10-3-5-11(15)6-4-10/h3-6H,2,7-8,17H2,1H3.
What are the key properties of 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile?
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile has a molecular weight of 274.75 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile is sourced from PubChem (CID 100762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).