1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide

C22H21FN6OS — CID 56546598

IUPAC1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C22H21FN6OS/c1-14-4-3-5-15(12-14)20-18(13-29(27-20)17-8-6-16(23)7-9-17)21(30)24-11-10-19-25-26-22(31)28(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,26,31)
InChIKeySIYOHFNLZBNPPK-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide

1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 56546598) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID56546598
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C22H21FN6OS/c1-14-4-3-5-15(12-14)20-18(13-29(27-20)17-8-6-16(23)7-9-17)21(30)24-11-10-19-25-26-22(31)28(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,26,31)
InChIKeySIYOHFNLZBNPPK-UHFFFAOYSA-N
XLogP3.75
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 46652667
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 24681997
propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 56543733
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-methylsulfonylpyrazole-4-carboxamide
CID 146154633
N-[2-(benzylamino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 55676157
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(1H-1,2,4-triazol-5-yl)pyrazole-4-carboxamide
CID 30866504
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46593839
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide
CID 119459876
N-(5-carbamoyl-2-fluorophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 112833610
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-(piperidin-3-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119459875
N-[3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46518005

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide (CID 56546598) is 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide is Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is SIYOHFNLZBNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-14-4-3-5-15(12-14)20-18(13-29(27-20)17-8-6-16(23)7-9-17)21(30)24-11-10-19-25-26-22(31)28(19)2/h3-9,12-13H,10-11H2,1-2H3,(H,24,30)(H,26,31).
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide?
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylphenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56546598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).