3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide

C25H20N4OS — CID 3645403

IUPAC3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C25H20N4OS/c30-23(27-25(31)26-21-12-6-2-7-13-21)17-16-20-18-29(22-14-8-3-9-15-22)28-24(20)19-10-4-1-5-11-19/h1-18H,(H2,26,27,30,31)
InChIKeyXKPNBDVTGRTQPD-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.07
Rot. Bonds5

About 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide

3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide (PubChem CID 3645403) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
PubChem CID3645403
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NC(=S)Nc1ccccc1
InChIInChI=1S/C25H20N4OS/c30-23(27-25(31)26-21-12-6-2-7-13-21)17-16-20-18-29(22-14-8-3-9-15-22)28-24(20)19-10-4-1-5-11-19/h1-18H,(H2,26,27,30,31)
InChIKeyXKPNBDVTGRTQPD-UHFFFAOYSA-N
XLogP5.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
1-(4-bromophenyl)-3-[[(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]urea
CID 162396028
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 5206073
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide (CID 3645403) is 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)NC(=S)Nc1ccccc1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
The InChIKey is XKPNBDVTGRTQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c30-23(27-25(31)26-21-12-6-2-7-13-21)17-16-20-18-29(22-14-8-3-9-15-22)28-24(20)19-10-4-1-5-11-19/h1-18H,(H2,26,27,30,31).
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide?
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide has a molecular weight of 424.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 3645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).