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

C14H16ClN5 — CID 102796523

IUPAC5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(Cc2cccc(Cl)c2)c(N)c1C#N
InChIInChI=1S/C14H16ClN5/c1-9(2)18-14-12(7-16)13(17)20(19-14)8-10-4-3-5-11(15)6-10/h3-6,9H,8,17H2,1-2H3,(H,18,19)
InChIKeyJOMOPARBUYTSKH-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.86
Rot. Bonds4

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

5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 102796523) has the molecular formula C14H16ClN5 and a molecular weight of 289.77 g/mol. Its IUPAC name is 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
PubChem CID102796523
Molecular FormulaC14H16ClN5
Molecular Weight289.77 g/mol
Exact Mass289.11
IUPAC Name5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(Cc2cccc(Cl)c2)c(N)c1C#N
InChIInChI=1S/C14H16ClN5/c1-9(2)18-14-12(7-16)13(17)20(19-14)8-10-4-3-5-11(15)6-10/h3-6,9H,8,17H2,1-2H3,(H,18,19)
InChIKeyJOMOPARBUYTSKH-UHFFFAOYSA-N
XLogP2.86
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile (CID 102796523) is 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile is CC(C)Nc1nn(Cc2cccc(Cl)c2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is JOMOPARBUYTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5/c1-9(2)18-14-12(7-16)13(17)20(19-14)8-10-4-3-5-11(15)6-10/h3-6,9H,8,17H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 289.77 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).