2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate

C12H9ClF3N3O2 — CID 65173978

IUPAC2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
SMILESO=C(Nc1cc(Cl)ccc1-n1cccn1)OCC(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c13-8-2-3-10(19-5-1-4-17-19)9(6-8)18-11(20)21-7-12(14,15)16/h1-6H,7H2,(H,18,20)
InChIKeyBYJXPKWQGIKXJX-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.64
Rot. Bonds3

About 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate

2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate (PubChem CID 65173978) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
PubChem CID65173978
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
SMILESO=C(Nc1cc(Cl)ccc1-n1cccn1)OCC(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c13-8-2-3-10(19-5-1-4-17-19)9(6-8)18-11(20)21-7-12(14,15)16/h1-6H,7H2,(H,18,20)
InChIKeyBYJXPKWQGIKXJX-UHFFFAOYSA-N
XLogP3.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
N-(5-chloro-2-pyrazol-1-ylphenyl)-2,2-difluoroacetamide
CID 103515148
2-[2-(5-chloro-2-pyrazol-1-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569143
2,2,2-trifluoroethyl N-(2-pyrazol-1-yl-3-pyridinyl)carbamate
CID 47002174
2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate
CID 60560879
2,2,2-trifluoroethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81271801
2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxypropanamide
CID 81082949
2,2,2-trifluoroethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 47089503
4-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxybutanamide
CID 103154914
(2S)-2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methylbutanamide
CID 61179959
N-(5-chloro-2-pyrazol-1-ylphenyl)-2-(propan-2-ylamino)acetamide
CID 60927204
3-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-1H-pyrazole-5-carboxamide
CID 64523056

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate (CID 65173978) is 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate is O=C(Nc1cc(Cl)ccc1-n1cccn1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate?
The InChIKey is BYJXPKWQGIKXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c13-8-2-3-10(19-5-1-4-17-19)9(6-8)18-11(20)21-7-12(14,15)16/h1-6H,7H2,(H,18,20).
What are the key properties of 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate?
2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate has a molecular weight of 319.67 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate is sourced from PubChem (CID 65173978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).