[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

C19H15ClF3N3O2 — CID 123593799

IUPAC[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1COC(=O)Nc1ccccc1
InChIInChI=1S/C19H15ClF3N3O2/c1-12-16(11-28-18(27)24-14-7-3-2-4-8-14)26(25-17(12)19(21,22)23)15-9-5-6-13(20)10-15/h2-10H,11H2,1H3,(H,24,27)
InChIKeyBIDNTBMIHCOVMB-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.60
Rot. Bonds4

About [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (PubChem CID 123593799) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
PubChem CID123593799
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1COC(=O)Nc1ccccc1
InChIInChI=1S/C19H15ClF3N3O2/c1-12-16(11-28-18(27)24-14-7-3-2-4-8-14)26(25-17(12)19(21,22)23)15-9-5-6-13(20)10-15/h2-10H,11H2,1H3,(H,24,27)
InChIKeyBIDNTBMIHCOVMB-UHFFFAOYSA-N
XLogP5.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The IUPAC name of [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (CID 123593799) is [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The canonical SMILES for [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is Cc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1COC(=O)Nc1ccccc1.
What is the InChIKey of [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The InChIKey is BIDNTBMIHCOVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-12-16(11-28-18(27)24-14-7-3-2-4-8-14)26(25-17(12)19(21,22)23)15-9-5-6-13(20)10-15/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate has a molecular weight of 409.80 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 123593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).