1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile

C14H13BrClN3 — CID 63787909

IUPAC1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(Cc2cccc(Br)c2)c(Cl)c1C#N
InChIInChI=1S/C14H13BrClN3/c1-9(2)13-12(7-17)14(16)19(18-13)8-10-4-3-5-11(15)6-10/h3-6,9H,8H2,1-2H3
InChIKeyOBLMAWMAVTWSOK-UHFFFAOYSA-N
MW338.64 g/mol
LogP4.34
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile

1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 63787909) has the molecular formula C14H13BrClN3 and a molecular weight of 338.64 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile
PubChem CID63787909
Molecular FormulaC14H13BrClN3
Molecular Weight338.64 g/mol
Exact Mass337.00
IUPAC Name1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(Cc2cccc(Br)c2)c(Cl)c1C#N
InChIInChI=1S/C14H13BrClN3/c1-9(2)13-12(7-17)14(16)19(18-13)8-10-4-3-5-11(15)6-10/h3-6,9H,8H2,1-2H3
InChIKeyOBLMAWMAVTWSOK-UHFFFAOYSA-N
XLogP4.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63788260
5-amino-1-[(3-fluorophenyl)methyl]-3-propan-2-ylpyrazole-4-carbonitrile
CID 100764842
5-chloro-1-(3-chlorophenyl)-3-propan-2-ylpyrazole-4-carbonitrile
CID 63788951
1-[(3-bromophenyl)methyl]-5-chloro-3-(difluoromethyl)pyrazole
CID 66016696
[1-[(3-bromophenyl)methyl]-3-tert-butyl-5-chloropyrazol-4-yl]methanol
CID 63276258
5-amino-1-[(3-chlorophenyl)methyl]-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102796523
[1-[(3-bromophenyl)methyl]-5-chloro-3-propylpyrazol-4-yl]methanol
CID 55170494
1-[(3-bromophenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79543050
4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 63276647
5-chloro-1-[(2-chlorophenyl)methyl]-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 55237713
1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
CID 55187475

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile (CID 63787909) is 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1nn(Cc2cccc(Br)c2)c(Cl)c1C#N.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is OBLMAWMAVTWSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3/c1-9(2)13-12(7-17)14(16)19(18-13)8-10-4-3-5-11(15)6-10/h3-6,9H,8H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile?
1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 338.64 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63787909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).