3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide

C14H14ClF2N3OS — CID 19932210

IUPAC3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(F)c(Sc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H14ClF2N3OS/c1-3-19(4-2)14(21)20-8-11(17)13(18-20)22-12-9(15)6-5-7-10(12)16/h5-8H,3-4H2,1-2H3
InChIKeySTBUIJPXUAEESH-UHFFFAOYSA-N
MW345.80 g/mol
LogP4.28
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide

3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide (PubChem CID 19932210) has the molecular formula C14H14ClF2N3OS and a molecular weight of 345.80 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
PubChem CID19932210
Molecular FormulaC14H14ClF2N3OS
Molecular Weight345.80 g/mol
Exact Mass345.05
IUPAC Name3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cc(F)c(Sc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H14ClF2N3OS/c1-3-19(4-2)14(21)20-8-11(17)13(18-20)22-12-9(15)6-5-7-10(12)16/h5-8H,3-4H2,1-2H3
InChIKeySTBUIJPXUAEESH-UHFFFAOYSA-N
XLogP4.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(2,6-difluorophenyl)sulfanyl-N,N-dimethylpyrazole-1-carboxamide
CID 19931932
3-(2-chloro-6-methylphenyl)sulfonyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide
CID 19932214
4-chloro-3-(2,3-difluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
CID 19931848
4-chloro-3-(2,4-difluorophenyl)sulfanyl-N,N-dipropylpyrazole-1-carboxamide
CID 19932323
4-bromo-3-(3-chloro-4-fluorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
CID 19931935
4-chloro-3-(3-chlorophenyl)sulfonyl-N,N-diethylpyrazole-1-carboxamide
CID 19932171
3-(2,5-dichlorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide
CID 19931871
2-chloro-N-(2-chloroethyl)-N-ethyl-6-fluorobenzamide
CID 63394963
N,N-diethyl-4-fluoro-3-(2-methyl-6-propan-2-ylphenyl)sulfonylpyrazole-1-carboxamide
CID 19931960
3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide
CID 19932155
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylacetamide
CID 66567844
N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide
CID 19932218

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide (CID 19932210) is 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide is CCN(CC)C(=O)n1cc(F)c(Sc2c(F)cccc2Cl)n1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
The InChIKey is STBUIJPXUAEESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3OS/c1-3-19(4-2)14(21)20-8-11(17)13(18-20)22-12-9(15)6-5-7-10(12)16/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide?
3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide has a molecular weight of 345.80 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)sulfanyl-N,N-diethyl-4-fluoropyrazole-1-carboxamide is sourced from PubChem (CID 19932210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).