[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone

C23H24N4O3 — CID 5030798

IUPAC[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C23H24N4O3/c1-16-6-7-18(14-17(16)2)21-15-22(23(28)25-12-4-3-5-13-25)26(24-21)19-8-10-20(11-9-19)27(29)30/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyGRXXVXBAHQNBJU-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.69
Rot. Bonds4

About [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone

[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 5030798) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
PubChem CID5030798
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C
InChIInChI=1S/C23H24N4O3/c1-16-6-7-18(14-17(16)2)21-15-22(23(28)25-12-4-3-5-13-25)26(24-21)19-8-10-20(11-9-19)27(29)30/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyGRXXVXBAHQNBJU-UHFFFAOYSA-N
XLogP4.69
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42662433
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402
3-(3,4-dimethylphenyl)-N-ethoxy-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42758408
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
3-(3,4-dimethylphenyl)-N-(2-methylpropyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3989832
ethyl 4-[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 4642190
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3958363
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone (CID 5030798) is [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone is Cc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc([N+](=O)[O-])cc3)n2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is GRXXVXBAHQNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-6-7-18(14-17(16)2)21-15-22(23(28)25-12-4-3-5-13-25)26(24-21)19-8-10-20(11-9-19)27(29)30/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
[3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 404.47 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 5030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).