3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile

C11H10BrN5 — CID 102826270

IUPAC3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(N)nn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C11H10BrN5/c12-8-3-1-7(2-4-8)6-17-11(15)9(5-13)10(14)16-17/h1-4H,6,15H2,(H2,14,16)
InChIKeyVCABRNLKUZABAL-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.73
Rot. Bonds2

About 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile

3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 102826270) has the molecular formula C11H10BrN5 and a molecular weight of 292.14 g/mol. Its IUPAC name is 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID102826270
Molecular FormulaC11H10BrN5
Molecular Weight292.14 g/mol
Exact Mass291.01
IUPAC Name3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(N)nn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C11H10BrN5/c12-8-3-1-7(2-4-8)6-17-11(15)9(5-13)10(14)16-17/h1-4H,6,15H2,(H2,14,16)
InChIKeyVCABRNLKUZABAL-UHFFFAOYSA-N
XLogP1.73
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.73
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
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-[(4-bromophenyl)methyl]-3-(propylamino)pyrazole-4-carbonitrile
CID 102796555
5-amino-3-[(4-bromophenyl)methyl]-1-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764754
5-amino-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100765048
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-phenylmethoxypyrazole-4-carbonitrile
CID 100764115
5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
CID 100765984
5-amino-1-benzyl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102795490
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile (CID 102826270) is 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile is N#Cc1c(N)nn(Cc2ccc(Br)cc2)c1N.
What is the InChIKey of 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is VCABRNLKUZABAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5/c12-8-3-1-7(2-4-8)6-17-11(15)9(5-13)10(14)16-17/h1-4H,6,15H2,(H2,14,16).
What are the key properties of 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile?
3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 292.14 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-1-[(4-bromophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 102826270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).