5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile

C14H16BrN5 — CID 102796555

IUPAC5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
SMILESCCCNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N
InChIInChI=1S/C14H16BrN5/c1-2-7-18-14-12(8-16)13(17)20(19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7,9,17H2,1H3,(H,18,19)
InChIKeyKSRQPTKMGIOEEL-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.97
Rot. Bonds5

About 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile

5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile (PubChem CID 102796555) has the molecular formula C14H16BrN5 and a molecular weight of 334.22 g/mol. Its IUPAC name is 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
PubChem CID102796555
Molecular FormulaC14H16BrN5
Molecular Weight334.22 g/mol
Exact Mass333.06
IUPAC Name5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
SMILESCCCNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N
InChIInChI=1S/C14H16BrN5/c1-2-7-18-14-12(8-16)13(17)20(19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7,9,17H2,1H3,(H,18,19)
InChIKeyKSRQPTKMGIOEEL-UHFFFAOYSA-N
XLogP2.97
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
CID 102796548
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 102826270
5-amino-1-propyl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796033
5-amino-1-(2-hydroxyethyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795333
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589897
5-amino-1-[(4-bromophenyl)methyl]-3-cyclopropylpyrazole-4-carbonitrile
CID 100765214
5-amino-1-pentan-3-yl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796194
5-amino-1-(3,4-dichlorophenyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795388
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
5-amino-1-(2,5-dimethylphenyl)-3-(propylamino)pyrazole-4-carbonitrile
CID 102795681
5-amino-3-(butylamino)-1-(2-methylsulfonylethyl)pyrazole-4-carbonitrile
CID 102796672
5-amino-3-(propylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
CID 102796744

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile (CID 102796555) is 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile is CCCNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile?
The InChIKey is KSRQPTKMGIOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5/c1-2-7-18-14-12(8-16)13(17)20(19-14)9-10-3-5-11(15)6-4-10/h3-6H,2,7,9,17H2,1H3,(H,18,19).
What are the key properties of 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile?
5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile has a molecular weight of 334.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).