1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile

C12H10BrN3 — CID 39375121

IUPAC1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C#N
InChIInChI=1S/C12H10BrN3/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3
InChIKeyBWDSCRMHUTVIBN-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.12
Rot. Bonds1

About 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile

1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile (PubChem CID 39375121) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
PubChem CID39375121
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C#N
InChIInChI=1S/C12H10BrN3/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3
InChIKeyBWDSCRMHUTVIBN-UHFFFAOYSA-N
XLogP3.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazole-4-carbonitrile
CID 82044392
N-[4-(4-cyano-3,5-dimethylpyrazol-1-yl)phenyl]formamide
CID 12522117
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314
1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
CID 593406
1-(2,5-dimethylphenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39246638
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
5-amino-1-(4-bromophenyl)-4-cyanopyrazole-3-carboxylic acid
CID 13426030
1-(4-bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545295
1-(2,5-dichlorophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39365306
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
1-(4-bromophenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237134
5-[3-(4-bromophenyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-5-yl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 102298984

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile (CID 39375121) is 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile is Cc1nn(-c2ccc(Br)cc2)c(C)c1C#N.
What is the InChIKey of 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
The InChIKey is BWDSCRMHUTVIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,1-2H3.
What are the key properties of 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile?
1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile has a molecular weight of 276.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 39375121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).