3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide

C20H17FN6OS — CID 9119409

IUPAC3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccnn2Cc2ccccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN6OS/c1-29-20-23-12-17(27(20)16-7-5-14(21)6-8-16)19(28)25-18-9-11-24-26(18)13-15-4-2-3-10-22-15/h2-12H,13H2,1H3,(H,25,28)
InChIKeyMPFJEVQHCIDTRH-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.63
Rot. Bonds6

About 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide

3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide (PubChem CID 9119409) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide
PubChem CID9119409
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccnn2Cc2ccccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN6OS/c1-29-20-23-12-17(27(20)16-7-5-14(21)6-8-16)19(28)25-18-9-11-24-26(18)13-15-4-2-3-10-22-15/h2-12H,13H2,1H3,(H,25,28)
InChIKeyMPFJEVQHCIDTRH-UHFFFAOYSA-N
XLogP3.63
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide (CID 9119409) is 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide is CSc1ncc(C(=O)Nc2ccnn2Cc2ccccn2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide?
The InChIKey is MPFJEVQHCIDTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-29-20-23-12-17(27(20)16-7-5-14(21)6-8-16)19(28)25-18-9-11-24-26(18)13-15-4-2-3-10-22-15/h2-12H,13H2,1H3,(H,25,28).
What are the key properties of 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide?
3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyridin-2-ylmethyl)pyrazol-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 9119409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).