N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide

C22H17FN4O2S — CID 137157378

IUPACN-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H17FN4O2S/c1-14(24-25-21(28)18-8-5-13-30-18)19-20(15-6-3-2-4-7-15)26-27(22(19)29)17-11-9-16(23)10-12-17/h2-13,26H,1H3,(H,25,28)
InChIKeyUFSKRZSQSSSGQF-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.19
Rot. Bonds5

About N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide

N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide (PubChem CID 137157378) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
PubChem CID137157378
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC NameN-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C22H17FN4O2S/c1-14(24-25-21(28)18-8-5-13-30-18)19-20(15-6-3-2-4-7-15)26-27(22(19)29)17-11-9-16(23)10-12-17/h2-13,26H,1H3,(H,25,28)
InChIKeyUFSKRZSQSSSGQF-UHFFFAOYSA-N
XLogP4.19
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137078036
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912
2-bromo-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135687862
2-[[(Z)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]carbamoyl]phenolate
CID 136882805
N-[1-[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 137157399
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
3-methyl-N-[(E)-1-(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)ethylideneamino]butanamide
CID 135644575
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135728640
methyl 2-[4-[C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090469
2-(4-fluorophenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 136755585
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide (CID 137157378) is N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide is CC(=NNC(=O)c1cccs1)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The InChIKey is UFSKRZSQSSSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-14(24-25-21(28)18-8-5-13-30-18)19-20(15-6-3-2-4-7-15)26-27(22(19)29)17-11-9-16(23)10-12-17/h2-13,26H,1H3,(H,25,28).
What are the key properties of N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 137157378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).