5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

C12H7ClF3N3O — CID 79194738

IUPAC5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3O/c1-20-5-10-7(4-17)12(13)19(18-10)6-2-8(14)11(16)9(15)3-6/h2-3H,5H2,1H3
InChIKeyDRMGIWVTBFRHGY-UHFFFAOYSA-N
MW301.66 g/mol
LogP2.96
Rot. Bonds3

About 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile

5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (PubChem CID 79194738) has the molecular formula C12H7ClF3N3O and a molecular weight of 301.66 g/mol. Its IUPAC name is 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
PubChem CID79194738
Molecular FormulaC12H7ClF3N3O
Molecular Weight301.66 g/mol
Exact Mass301.02
IUPAC Name5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
SMILESCOCc1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1C#N
InChIInChI=1S/C12H7ClF3N3O/c1-20-5-10-7(4-17)12(13)19(18-10)6-2-8(14)11(16)9(15)3-6/h2-3H,5H2,1H3
InChIKeyDRMGIWVTBFRHGY-UHFFFAOYSA-N
XLogP2.96
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.66
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile (CID 79194738) is 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is COCc1nn(-c2cc(F)c(F)c(F)c2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
The InChIKey is DRMGIWVTBFRHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O/c1-20-5-10-7(4-17)12(13)19(18-10)6-2-8(14)11(16)9(15)3-6/h2-3H,5H2,1H3.
What are the key properties of 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile?
5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile has a molecular weight of 301.66 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methoxymethyl)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 79194738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).