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

C15H17ClN4 — CID 100762457

IUPAC5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCCCn1nc(Cc2ccccc2Cl)c(C#N)c1N
InChIInChI=1S/C15H17ClN4/c1-2-3-8-20-15(18)12(10-17)14(19-20)9-11-6-4-5-7-13(11)16/h4-7H,2-3,8-9,18H2,1H3
InChIKeyZAKRXBBQTBPHAN-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.38
Rot. Bonds5

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

5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 100762457) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID100762457
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCCCCn1nc(Cc2ccccc2Cl)c(C#N)c1N
InChIInChI=1S/C15H17ClN4/c1-2-3-8-20-15(18)12(10-17)14(19-20)9-11-6-4-5-7-13(11)16/h4-7H,2-3,8-9,18H2,1H3
InChIKeyZAKRXBBQTBPHAN-UHFFFAOYSA-N
XLogP3.38
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-(naphthalen-1-ylmethyl)-1-propylpyrazole-4-carbonitrile
CID 100762155
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
5-amino-1-ethyl-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100761997
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-3-butyl-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766456
5-amino-3-[(2-methoxyphenyl)methoxy]-1-pentylpyrazole-4-carbonitrile
CID 100763543
5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 71606095
5-amino-3-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonitrile
CID 100766310
5-amino-3-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrazole-4-carbonitrile
CID 100763866
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile (CID 100762457) is 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile is CCCCn1nc(Cc2ccccc2Cl)c(C#N)c1N.
What is the InChIKey of 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is ZAKRXBBQTBPHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-3-8-20-15(18)12(10-17)14(19-20)9-11-6-4-5-7-13(11)16/h4-7H,2-3,8-9,18H2,1H3.
What are the key properties of 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butyl-3-[(2-chlorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).