3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid

C17H18N4O5 — CID 120549887

IUPAC3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCn1nccc1C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H18N4O5/c1-19-15(2-5-18-19)11-3-6-20(7-4-11)16(22)12-8-13(17(23)24)10-14(9-12)21(25)26/h2,5,8-11H,3-4,6-7H2,1H3,(H,23,24)
InChIKeyNDQLTSYXTCRAAW-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.05
Rot. Bonds4

About 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid

3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid (PubChem CID 120549887) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID120549887
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILESCn1nccc1C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H18N4O5/c1-19-15(2-5-18-19)11-3-6-20(7-4-11)16(22)12-8-13(17(23)24)10-14(9-12)21(25)26/h2,5,8-11H,3-4,6-7H2,1H3,(H,23,24)
InChIKeyNDQLTSYXTCRAAW-UHFFFAOYSA-N
XLogP2.05
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119874001
2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280056
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
(2-aminophenyl)-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 119946982
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
3-[4-(butylcarbamoyl)piperidine-1-carbonyl]-5-nitrobenzoic acid
CID 120691825
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-4-yl)methanone
CID 167949475
3-nitro-5-(3-sulfamoylpiperidine-1-carbonyl)benzoic acid
CID 155962765
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
3-amino-2-methyl-1-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120503635

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid (CID 120549887) is 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid is Cn1nccc1C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
The InChIKey is NDQLTSYXTCRAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-19-15(2-5-18-19)11-3-6-20(7-4-11)16(22)12-8-13(17(23)24)10-14(9-12)21(25)26/h2,5,8-11H,3-4,6-7H2,1H3,(H,23,24).
What are the key properties of 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid?
3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid has a molecular weight of 358.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid is sourced from PubChem (CID 120549887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).