N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide

C15H16ClF2N3OS — CID 19932218

IUPACN-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide
SMILESCCCCN(C)C(=O)n1cc(Cl)c(Sc2ccc(F)cc2F)n1
InChIInChI=1S/C15H16ClF2N3OS/c1-3-4-7-20(2)15(22)21-9-11(16)14(19-21)23-13-6-5-10(17)8-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOPGZJVDKCWEGIY-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.67
Rot. Bonds5

About N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide

N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide (PubChem CID 19932218) has the molecular formula C15H16ClF2N3OS and a molecular weight of 359.83 g/mol. Its IUPAC name is N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide
PubChem CID19932218
Molecular FormulaC15H16ClF2N3OS
Molecular Weight359.83 g/mol
Exact Mass359.07
IUPAC NameN-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide
SMILESCCCCN(C)C(=O)n1cc(Cl)c(Sc2ccc(F)cc2F)n1
InChIInChI=1S/C15H16ClF2N3OS/c1-3-4-7-20(2)15(22)21-9-11(16)14(19-21)23-13-6-5-10(17)8-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOPGZJVDKCWEGIY-UHFFFAOYSA-N
XLogP4.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide?
The IUPAC name of N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide (CID 19932218) is N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide.
What is the SMILES notation for N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide?
The canonical SMILES for N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide is CCCCN(C)C(=O)n1cc(Cl)c(Sc2ccc(F)cc2F)n1.
What is the InChIKey of N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide?
The InChIKey is OPGZJVDKCWEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3OS/c1-3-4-7-20(2)15(22)21-9-11(16)14(19-21)23-13-6-5-10(17)8-12(13)18/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide?
N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide has a molecular weight of 359.83 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-3-(2,4-difluorophenyl)sulfanyl-N-methylpyrazole-1-carboxamide is sourced from PubChem (CID 19932218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).