[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate

C21H20F3N3O3 — CID 1478331

IUPAC[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCc1nn(C)c(C)c1Cc1ccc(OC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-19(14(2)27(3)26-13)12-15-4-8-17(9-5-15)29-20(28)25-16-6-10-18(11-7-16)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyJTRXXZDHLVCVPH-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.14
Rot. Bonds5

About [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate

[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 1478331) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Name[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate
PubChem CID1478331
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate
SMILESCc1nn(C)c(C)c1Cc1ccc(OC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-19(14(2)27(3)26-13)12-15-4-8-17(9-5-15)29-20(28)25-16-6-10-18(11-7-16)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyJTRXXZDHLVCVPH-UHFFFAOYSA-N
XLogP5.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]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 [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate (CID 1478331) is [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate is Cc1nn(C)c(C)c1Cc1ccc(OC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is JTRXXZDHLVCVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-19(14(2)27(3)26-13)12-15-4-8-17(9-5-15)29-20(28)25-16-6-10-18(11-7-16)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate?
[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl] N-[4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 1478331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).