2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide

C22H20N4O2S — CID 8892796

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccco2)cc1C
InChIInChI=1S/C22H20N4O2S/c1-15-7-8-18(13-16(15)2)29-22-19(6-3-10-23-22)21(27)25-20-9-11-24-26(20)14-17-5-4-12-28-17/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyCZHXMDYUUVVOQL-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.94
Rot. Bonds6

About 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide

2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 8892796) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID8892796
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccco2)cc1C
InChIInChI=1S/C22H20N4O2S/c1-15-7-8-18(13-16(15)2)29-22-19(6-3-10-23-22)21(27)25-20-9-11-24-26(20)14-17-5-4-12-28-17/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyCZHXMDYUUVVOQL-UHFFFAOYSA-N
XLogP4.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 8892517
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 8892613
N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 39834947
2-phenylsulfanyl-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 18775282
N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 39834834
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 16568023
2-(2,4-dimethylphenyl)sulfanyl-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 8893060
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 17391027
2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 18153647
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 8006135
N-[2-(furan-2-ylmethyl)pyrazol-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 39834952

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide (CID 8892796) is 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccco2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is CZHXMDYUUVVOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-7-8-18(13-16(15)2)29-22-19(6-3-10-23-22)21(27)25-20-9-11-24-26(20)14-17-5-4-12-28-17/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-[2-(furan-2-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 8892796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).