N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide

C25H23N5O5 — CID 42018140

IUPACN-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H23N5O5/c1-16-23(30(33)34)17(2)29(28-16)15-19-5-9-20(10-6-19)24(31)26-14-18-7-11-21(12-8-18)27-25(32)22-4-3-13-35-22/h3-13H,14-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyOCPQTRDIASPVOY-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 42018140) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID42018140
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC NameN-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C25H23N5O5/c1-16-23(30(33)34)17(2)29(28-16)15-19-5-9-20(10-6-19)24(31)26-14-18-7-11-21(12-8-18)27-25(32)22-4-3-13-35-22/h3-13H,14-15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyOCPQTRDIASPVOY-UHFFFAOYSA-N
XLogP4.23
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]benzamide
CID 9080748
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
N-[4-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 37425019
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-[4-[(4-acetamidophenyl)methylcarbamoyl]phenyl]furan-2-carboxamide
CID 24628897
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55476393
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 42018140) is N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NCc3ccc(NC(=O)c4ccco4)cc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is OCPQTRDIASPVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-16-23(30(33)34)17(2)29(28-16)15-19-5-9-20(10-6-19)24(31)26-14-18-7-11-21(12-8-18)27-25(32)22-4-3-13-35-22/h3-13H,14-15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 42018140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).