N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide

C24H22N4O4S — CID 137078036

IUPACN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)c2cccs2)cc1
InChIInChI=1S/C24H22N4O4S/c1-15(25-26-23(29)20-5-4-14-33-20)21-22(16-6-10-18(31-2)11-7-16)27-28(24(21)30)17-8-12-19(32-3)13-9-17/h4-14,27H,1-3H3,(H,26,29)
InChIKeyCXPMLVNYOHXZTE-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.07
Rot. Bonds7

About N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide

N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide (PubChem CID 137078036) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
PubChem CID137078036
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
SMILESCOc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)c2cccs2)cc1
InChIInChI=1S/C24H22N4O4S/c1-15(25-26-23(29)20-5-4-14-33-20)21-22(16-6-10-18(31-2)11-7-16)27-28(24(21)30)17-8-12-19(32-3)13-9-17/h4-14,27H,1-3H3,(H,26,29)
InChIKeyCXPMLVNYOHXZTE-UHFFFAOYSA-N
XLogP4.07
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137157378
N-[1-[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]pyridine-4-carboxamide
CID 137157399
N-[(E)-1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4,5-trimethoxybenzamide
CID 135728773
N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 136762055
N-[1-[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 137157750
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135728808
methyl 2-[4-[C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090469
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]thiophene-2-carboxamide
CID 135727912
N-[(E)-1-[5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
CID 135728787
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-methoxy-N-[(Z)-1-thiophen-2-ylethylideneamino]benzamide
CID 6146501

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide (CID 137078036) is N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide is COc1ccc(-c2[nH]n(-c3ccc(OC)cc3)c(=O)c2C(C)=NNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
The InChIKey is CXPMLVNYOHXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15(25-26-23(29)20-5-4-14-33-20)21-22(16-6-10-18(31-2)11-7-16)27-28(24(21)30)17-8-12-19(32-3)13-9-17/h4-14,27H,1-3H3,(H,26,29).
What are the key properties of N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide?
N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,5-bis(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 137078036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).