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

Name: 3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₈N₄O₅ — CID 120549887

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
PubChem CID	120549887
Molecular Formula	C₁₇H₁₈N₄O₅
Molecular Weight	358.35 g/mol
Exact Mass	358.13
IUPAC Name	3-[4-(2-methylpyrazol-3-yl)piperidine-1-carbonyl]-5-nitrobenzoic acid
SMILES	Cn1nccc1C1CCN(C(=O)c2cc(C(=O)O)cc([N+](=O)[O-])c2)CC1
InChI	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)
InChIKey	NDQLTSYXTCRAAW-UHFFFAOYSA-N
XLogP	2.05
TPSA	118.57 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.35
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 120549887 — identifiers, structure, computed properties (public domain)

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