5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile

C13H10Br2F2N4 — CID 162485697

IUPAC5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)Br
InChIInChI=1S/C13H10Br2F2N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3
InChIKeyQSESIAWGOVMSSH-UHFFFAOYSA-N
MW420.06 g/mol
LogP4.32
Rot. Bonds3

About 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile

5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile (PubChem CID 162485697) has the molecular formula C13H10Br2F2N4 and a molecular weight of 420.06 g/mol. Its IUPAC name is 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile
PubChem CID162485697
Molecular FormulaC13H10Br2F2N4
Molecular Weight420.06 g/mol
Exact Mass417.92
IUPAC Name5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile
SMILESCC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)Br
InChIInChI=1S/C13H10Br2F2N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3
InChIKeyQSESIAWGOVMSSH-UHFFFAOYSA-N
XLogP4.32
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.06
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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5-amino-3-(4-bromophenyl)-1-(3-fluorophenyl)pyrazole-4-carbonitrile
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5-amino-3-(4-bromophenyl)-1-(2,5-difluorophenyl)pyrazole-4-carbonitrile
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N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358824
5-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309951
lithium 2-[5-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)-2-pyridinyl]acetate
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1,5-diamino-3-phenylpyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile (CID 162485697) is 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile is CC(n1nc(-c2ccc(Br)cc2)c(C#N)c1N)C(F)(F)Br.
What is the InChIKey of 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile?
The InChIKey is QSESIAWGOVMSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2N4/c1-7(13(15,16)17)21-12(19)10(6-18)11(20-21)8-2-4-9(14)5-3-8/h2-5,7H,19H2,1H3.
What are the key properties of 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile?
5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile has a molecular weight of 420.06 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 162485697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).