N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide

C25H28N4O3S — CID 89132943

IUPACN-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn[nH]3)cc2)sc1C=O
InChIInChI=1S/C25H28N4O3S/c1-3-29(25(32)18-6-4-16(2)5-7-18)21-14-22(33-23(21)15-30)17-8-10-19(11-9-17)27-24(31)20-12-13-26-28-20/h8-16,18H,3-7H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyYHSFIGOMPOKHBU-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.38
Rot. Bonds7

About N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide

N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 89132943) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID89132943
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn[nH]3)cc2)sc1C=O
InChIInChI=1S/C25H28N4O3S/c1-3-29(25(32)18-6-4-16(2)5-7-18)21-14-22(33-23(21)15-30)17-8-10-19(11-9-17)27-24(31)20-12-13-26-28-20/h8-16,18H,3-7H2,1-2H3,(H,26,28)(H,27,31)
InChIKeyYHSFIGOMPOKHBU-UHFFFAOYSA-N
XLogP5.38
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide (CID 89132943) is N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide is CCN(C(=O)C1CCC(C)CC1)c1cc(-c2ccc(NC(=O)c3ccn[nH]3)cc2)sc1C=O.
What is the InChIKey of N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YHSFIGOMPOKHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-3-29(25(32)18-6-4-16(2)5-7-18)21-14-22(33-23(21)15-30)17-8-10-19(11-9-17)27-24(31)20-12-13-26-28-20/h8-16,18H,3-7H2,1-2H3,(H,26,28)(H,27,31).
What are the key properties of N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide?
N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl-(4-methylcyclohexanecarbonyl)amino]-5-formylthiophen-2-yl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 89132943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).