3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide

C14H15F2N3OS — CID 19932155

IUPAC3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(Sc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H15F2N3OS/c1-3-18(4-2)14(20)19-6-5-13(17-19)21-12-8-10(15)7-11(16)9-12/h5-9H,3-4H2,1-2H3
InChIKeyKXANSLUMCLABFP-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.62
Rot. Bonds4

About 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide

3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide (PubChem CID 19932155) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide
PubChem CID19932155
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide
SMILESCCN(CC)C(=O)n1ccc(Sc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H15F2N3OS/c1-3-18(4-2)14(20)19-6-5-13(17-19)21-12-8-10(15)7-11(16)9-12/h5-9H,3-4H2,1-2H3
InChIKeyKXANSLUMCLABFP-UHFFFAOYSA-N
XLogP3.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide?
The IUPAC name of 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide (CID 19932155) is 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide?
The canonical SMILES for 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide is CCN(CC)C(=O)n1ccc(Sc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide?
The InChIKey is KXANSLUMCLABFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-3-18(4-2)14(20)19-6-5-13(17-19)21-12-8-10(15)7-11(16)9-12/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide?
3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)sulfanyl-N,N-diethylpyrazole-1-carboxamide is sourced from PubChem (CID 19932155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).