methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate

C13H7Cl2F3N4O2 — CID 13127598

IUPACmethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O2/c1-24-12(23)21-11-6(4-19)5-20-22(11)10-8(14)2-7(3-9(10)15)13(16,17)18/h2-3,5H,1H3,(H,21,23)
InChIKeyIAGBAFPAQOPCSN-UHFFFAOYSA-N
MW379.13 g/mol
LogP4.25
Rot. Bonds2

About methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate

methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 13127598) has the molecular formula C13H7Cl2F3N4O2 and a molecular weight of 379.13 g/mol. Its IUPAC name is methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
PubChem CID13127598
Molecular FormulaC13H7Cl2F3N4O2
Molecular Weight379.13 g/mol
Exact Mass377.99
IUPAC Namemethyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate
SMILESCOC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O2/c1-24-12(23)21-11-6(4-19)5-20-22(11)10-8(14)2-7(3-9(10)15)13(16,17)18/h2-3,5H,1H3,(H,21,23)
InChIKeyIAGBAFPAQOPCSN-UHFFFAOYSA-N
XLogP4.25
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.13
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate 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 methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The IUPAC name of methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate (CID 13127598) is methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The canonical SMILES for methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate is COC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
The InChIKey is IAGBAFPAQOPCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N4O2/c1-24-12(23)21-11-6(4-19)5-20-22(11)10-8(14)2-7(3-9(10)15)13(16,17)18/h2-3,5H,1H3,(H,21,23).
What are the key properties of methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate?
methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 379.13 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 13127598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).