[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

C18H12F6N4O2 — CID 87446394

IUPAC[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Oc1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)12-5-3-4-11(8-12)9-26-16(29)30-13-10-27-28(15(13)18(22,23)24)14-6-1-2-7-25-14/h1-8,10H,9H2,(H,26,29)
InChIKeyXKZUWYLDNWELQH-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.59
Rot. Bonds4

About [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate

[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87446394) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID87446394
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC Name[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Oc1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)12-5-3-4-11(8-12)9-26-16(29)30-13-10-27-28(15(13)18(22,23)24)14-6-1-2-7-25-14/h1-8,10H,9H2,(H,26,29)
InChIKeyXKZUWYLDNWELQH-UHFFFAOYSA-N
XLogP4.59
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]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 [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate (CID 87446394) is [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1cccc(C(F)(F)F)c1)Oc1cnn(-c2ccccn2)c1C(F)(F)F.
What is the InChIKey of [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is XKZUWYLDNWELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)12-5-3-4-11(8-12)9-26-16(29)30-13-10-27-28(15(13)18(22,23)24)14-6-1-2-7-25-14/h1-8,10H,9H2,(H,26,29).
What are the key properties of [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate?
[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 430.31 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl] N-[[3-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87446394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).