N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

C24H25ClN6O4 — CID 55843039

IUPACN-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H25ClN6O4/c1-29-15-17(14-26-29)23(32)27-18-9-11-30(12-10-18)22(16-5-3-2-4-6-16)24(33)28-19-7-8-20(25)21(13-19)31(34)35/h2-8,13-15,18,22H,9-12H2,1H3,(H,27,32)(H,28,33)
InChIKeyMCLNGGHRKVZYIR-UHFFFAOYSA-N
MW496.96 g/mol
LogP3.56
Rot. Bonds7

About N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 55843039) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID55843039
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC NameN-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)cn1
InChIInChI=1S/C24H25ClN6O4/c1-29-15-17(14-26-29)23(32)27-18-9-11-30(12-10-18)22(16-5-3-2-4-6-16)24(33)28-19-7-8-20(25)21(13-19)31(34)35/h2-8,13-15,18,22H,9-12H2,1H3,(H,27,32)(H,28,33)
InChIKeyMCLNGGHRKVZYIR-UHFFFAOYSA-N
XLogP3.56
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 53.56
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

(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
CID 95785789
(2S)-N-(4-chloro-3-nitrophenyl)-2-[(3S,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-phenylacetamide
CID 124866133
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 55470848
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
N-[1-[1-(4-chlorophenyl)ethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 51091043
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
tert-butyl N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]carbamate
CID 55736741
N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043552
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylacetamide
CID 51927903

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (CID 55843039) is N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2CCN(C(C(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3)CC2)cn1.
What is the InChIKey of N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is MCLNGGHRKVZYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-29-15-17(14-26-29)23(32)27-18-9-11-30(12-10-18)22(16-5-3-2-4-6-16)24(33)28-19-7-8-20(25)21(13-19)31(34)35/h2-8,13-15,18,22H,9-12H2,1H3,(H,27,32)(H,28,33).
What are the key properties of N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55843039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).