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

C12H12BrN5 — CID 102796548

IUPAC5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
SMILESCNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N
InChIInChI=1S/C12H12BrN5/c1-16-12-10(6-14)11(15)18(17-12)7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3,(H,16,17)
InChIKeyYRRYNOJBGNCNKF-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.19
Rot. Bonds3

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

5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile (PubChem CID 102796548) has the molecular formula C12H12BrN5 and a molecular weight of 306.17 g/mol. Its IUPAC name is 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
PubChem CID102796548
Molecular FormulaC12H12BrN5
Molecular Weight306.17 g/mol
Exact Mass305.03
IUPAC Name5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile
SMILESCNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N
InChIInChI=1S/C12H12BrN5/c1-16-12-10(6-14)11(15)18(17-12)7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3,(H,16,17)
InChIKeyYRRYNOJBGNCNKF-UHFFFAOYSA-N
XLogP2.19
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
CID 102796555
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 102826270
5-amino-1-[(4-bromophenyl)methyl]-3-cyclopropylpyrazole-4-carbonitrile
CID 100765214
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
CID 82589897
5-amino-1-ethyl-3-(methylamino)pyrazole-4-carbonitrile
CID 102795991
5-amino-1-(2-cyanoethyl)-3-(methylamino)pyrazole-4-carbonitrile
CID 102795727
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
5-amino-3-[(4-bromophenyl)methyl]-1-pentylpyrazole-4-carbonitrile
CID 100763466
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-1-benzyl-3-(pyridin-3-ylamino)pyrazole-4-carbonitrile
CID 21190636
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile (CID 102796548) is 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile is CNc1nn(Cc2ccc(Br)cc2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile?
The InChIKey is YRRYNOJBGNCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5/c1-16-12-10(6-14)11(15)18(17-12)7-8-2-4-9(13)5-3-8/h2-5H,7,15H2,1H3,(H,16,17).
What are the key properties of 5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile?
5-amino-1-[(4-bromophenyl)methyl]-3-(methylamino)pyrazole-4-carbonitrile has a molecular weight of 306.17 g/mol, XLogP of 2.19, 3 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-(methylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).