3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide

C21H17F2N5OS — CID 86948071

IUPAC3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C21H17F2N5OS/c1-27-10-9-24-21(27)30-15-6-4-14(5-7-15)25-20(29)17-12-28(2)26-19(17)16-8-3-13(22)11-18(16)23/h3-12H,1-2H3,(H,25,29)
InChIKeyYHEXMLIPMKOWNV-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.50
Rot. Bonds5

About 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide

3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide (PubChem CID 86948071) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide
PubChem CID86948071
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C21H17F2N5OS/c1-27-10-9-24-21(27)30-15-6-4-14(5-7-15)25-20(29)17-12-28(2)26-19(17)16-8-3-13(22)11-18(16)23/h3-12H,1-2H3,(H,25,29)
InChIKeyYHEXMLIPMKOWNV-UHFFFAOYSA-N
XLogP4.50
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide (CID 86948071) is 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(Sc3nccn3C)cc2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide?
The InChIKey is YHEXMLIPMKOWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-27-10-9-24-21(27)30-15-6-4-14(5-7-15)25-20(29)17-12-28(2)26-19(17)16-8-3-13(22)11-18(16)23/h3-12H,1-2H3,(H,25,29).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86948071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).