N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C17H13ClF4N4OS — CID 71071059

IUPACN-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C17H13ClF4N4OS/c1-9-16(25-15(27)13-2-3-23-26(13)8-17(20,21)22)28-14(24-9)6-10-4-11(18)7-12(19)5-10/h2-5,7H,6,8H2,1H3,(H,25,27)
InChIKeyDGKAMSICXGCSPR-UHFFFAOYSA-N
MW432.83 g/mol
LogP4.85
Rot. Bonds5

About N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 71071059) has the molecular formula C17H13ClF4N4OS and a molecular weight of 432.83 g/mol. Its IUPAC name is N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID71071059
Molecular FormulaC17H13ClF4N4OS
Molecular Weight432.83 g/mol
Exact Mass432.04
IUPAC NameN-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1ccnn1CC(F)(F)F
InChIInChI=1S/C17H13ClF4N4OS/c1-9-16(25-15(27)13-2-3-23-26(13)8-17(20,21)22)28-14(24-9)6-10-4-11(18)7-12(19)5-10/h2-5,7H,6,8H2,1H3,(H,25,27)
InChIKeyDGKAMSICXGCSPR-UHFFFAOYSA-N
XLogP4.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 71071059) is N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is Cc1nc(Cc2cc(F)cc(Cl)c2)sc1NC(=O)c1ccnn1CC(F)(F)F.
What is the InChIKey of N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is DGKAMSICXGCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N4OS/c1-9-16(25-15(27)13-2-3-23-26(13)8-17(20,21)22)28-14(24-9)6-10-4-11(18)7-12(19)5-10/h2-5,7H,6,8H2,1H3,(H,25,27).
What are the key properties of N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 432.83 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71071059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).