1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide

C21H22N6O4 — CID 3423793

IUPAC1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N2CCC(C(N)=O)CC2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N6O4/c1-24-9-3-6-18(24)17-13-19(21(29)25-10-7-14(8-11-25)20(22)28)26(23-17)15-4-2-5-16(12-15)27(30)31/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,22,28)
InChIKeyQPNFEVFNJAIDQA-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.12
Rot. Bonds5

About 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide

1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 3423793) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
PubChem CID3423793
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N2CCC(C(N)=O)CC2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N6O4/c1-24-9-3-6-18(24)17-13-19(21(29)25-10-7-14(8-11-25)20(22)28)26(23-17)15-4-2-5-16(12-15)27(30)31/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,22,28)
InChIKeyQPNFEVFNJAIDQA-UHFFFAOYSA-N
XLogP2.12
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
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-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470
[1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3640244
ethyl 1-[3-(4-methoxyphenyl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4008409
N-butan-2-yl-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3315348
[1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42758831
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
(4-ethylpiperazin-1-yl)-[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 42758535
[1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 3587198
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
1-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 4242006
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide (CID 3423793) is 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide is Cn1cccc1-c1cc(C(=O)N2CCC(C(N)=O)CC2)n(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is QPNFEVFNJAIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-24-9-3-6-18(24)17-13-19(21(29)25-10-7-14(8-11-25)20(22)28)26(23-17)15-4-2-5-16(12-15)27(30)31/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,22,28).
What are the key properties of 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide?
1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3423793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).