N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C22H22N6O2S — CID 56543752

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C22H22N6O2S/c1-3-27-19(24-25-22(27)31)13-23-21(29)17-14-28(15-9-5-4-6-10-15)26-20(17)16-11-7-8-12-18(16)30-2/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,25,31)
InChIKeyXCRZKKHWYCLFFB-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.75
Rot. Bonds7

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 56543752) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID56543752
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCn1c(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)n[nH]c1=S
InChIInChI=1S/C22H22N6O2S/c1-3-27-19(24-25-22(27)31)13-23-21(29)17-14-28(15-9-5-4-6-10-15)26-20(17)16-11-7-8-12-18(16)30-2/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,25,31)
InChIKeyXCRZKKHWYCLFFB-UHFFFAOYSA-N
XLogP3.75
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 56543719
3-(2-methoxyphenyl)-1-phenyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31340329
3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 8781230
3-(2-methoxyphenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9301390
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
3-(2-methoxyphenyl)-N-[2-oxo-2-(propylamino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 9163277
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 32827088
3-(4-ethylphenyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 56578122
3-(2-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 55491757
N-[(2,5-dimethylfuran-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 86951551
3-(2-methoxyphenyl)-1-phenyl-N-[[3-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55869422
3-(2-methoxyphenyl)-N-[2-(2-methylphenoxy)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55954223

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 56543752) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is CCn1c(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XCRZKKHWYCLFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-27-19(24-25-22(27)31)13-23-21(29)17-14-28(15-9-5-4-6-10-15)26-20(17)16-11-7-8-12-18(16)30-2/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,25,31).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 56543752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).