1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H15ClF3N3OS — CID 46475869

IUPAC1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)s1
InChIInChI=1S/C18H15ClF3N3OS/c1-2-13-7-8-14(27-13)9-23-17(26)15-10-24-25(16(15)18(20,21)22)12-5-3-11(19)4-6-12/h3-8,10H,2,9H2,1H3,(H,23,26)
InChIKeyGKQODCQHKFTWPS-UHFFFAOYSA-N
MW413.85 g/mol
LogP5.10
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46475869) has the molecular formula C18H15ClF3N3OS and a molecular weight of 413.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46475869
Molecular FormulaC18H15ClF3N3OS
Molecular Weight413.85 g/mol
Exact Mass413.06
IUPAC Name1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)s1
InChIInChI=1S/C18H15ClF3N3OS/c1-2-13-7-8-14(27-13)9-23-17(26)15-10-24-25(16(15)18(20,21)22)12-5-3-11(19)4-6-12/h3-8,10H,2,9H2,1H3,(H,23,26)
InChIKeyGKQODCQHKFTWPS-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
1-(4-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87043507
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 50904512
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(4-chlorophenyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 52681875
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46475869) is 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCc1ccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)s1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GKQODCQHKFTWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3OS/c1-2-13-7-8-14(27-13)9-23-17(26)15-10-24-25(16(15)18(20,21)22)12-5-3-11(19)4-6-12/h3-8,10H,2,9H2,1H3,(H,23,26).
What are the key properties of 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 413.85 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46475869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).