N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C13H14F3N3OS — CID 87008846

IUPACN-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-3-8-4-5-9(21-8)6-17-12(20)10-7-19(2)18-11(10)13(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,17,20)
InChIKeyPSYOGHBPRKOLOM-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.99
Rot. Bonds4

About N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008846) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008846
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCc1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)s1
InChIInChI=1S/C13H14F3N3OS/c1-3-8-4-5-9(21-8)6-17-12(20)10-7-19(2)18-11(10)13(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,17,20)
InChIKeyPSYOGHBPRKOLOM-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020417
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
1-methyl-N-pentan-3-yl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78890303
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-4-methylbenzamide
CID 103731815
N-[(4-ethylcyclohexyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48861592
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159994113
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020315
N-[2-(diethylamino)-2-phenylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008611

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008846) is N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCc1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PSYOGHBPRKOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-3-8-4-5-9(21-8)6-17-12(20)10-7-19(2)18-11(10)13(14,15)16/h4-5,7H,3,6H2,1-2H3,(H,17,20).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).