N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide

C16H12ClF3N4OS — CID 87147667

IUPACN-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(N(C=O)c2ccccc2Cl)s1
InChIInChI=1S/C16H12ClF3N4OS/c1-2-24-12(7-14(22-24)16(18,19)20)13-8-21-15(26-13)23(9-25)11-6-4-3-5-10(11)17/h3-9H,2H2,1H3
InChIKeyRPHIUGDZTCGDHX-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.99
Rot. Bonds5

About N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide

N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide (PubChem CID 87147667) has the molecular formula C16H12ClF3N4OS and a molecular weight of 400.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide
PubChem CID87147667
Molecular FormulaC16H12ClF3N4OS
Molecular Weight400.81 g/mol
Exact Mass400.04
IUPAC NameN-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide
SMILESCCn1nc(C(F)(F)F)cc1-c1cnc(N(C=O)c2ccccc2Cl)s1
InChIInChI=1S/C16H12ClF3N4OS/c1-2-24-12(7-14(22-24)16(18,19)20)13-8-21-15(26-13)23(9-25)11-6-4-3-5-10(11)17/h3-9H,2H2,1H3
InChIKeyRPHIUGDZTCGDHX-UHFFFAOYSA-N
XLogP4.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?
The IUPAC name of N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide (CID 87147667) is N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?
The canonical SMILES for N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide is CCn1nc(C(F)(F)F)cc1-c1cnc(N(C=O)c2ccccc2Cl)s1.
What is the InChIKey of N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?
The InChIKey is RPHIUGDZTCGDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4OS/c1-2-24-12(7-14(22-24)16(18,19)20)13-8-21-15(26-13)23(9-25)11-6-4-3-5-10(11)17/h3-9H,2H2,1H3.
What are the key properties of N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide?
N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide has a molecular weight of 400.81 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 87147667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).