3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid

C19H21N3O6 — CID 155397188

IUPAC3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1C1CCC(C(=O)O)CC1)NO
InChIInChI=1S/C19H21N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-3,8,10-11,28H,4-7,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyIKRJBCLDNBFQPN-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.18
Rot. Bonds6

About 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid

3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (PubChem CID 155397188) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
PubChem CID155397188
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1C1CCC(C(=O)O)CC1)NO
InChIInChI=1S/C19H21N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-3,8,10-11,28H,4-7,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyIKRJBCLDNBFQPN-UHFFFAOYSA-N
XLogP2.18
TPSA152.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid (CID 155397188) is 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is O=C(Cc1c(-c2cccc(C(=O)O)c2)n[nH]c1C1CCC(C(=O)O)CC1)NO.
What is the InChIKey of 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is IKRJBCLDNBFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c23-15(22-28)9-14-16(10-4-6-11(7-5-10)18(24)25)20-21-17(14)12-2-1-3-13(8-12)19(26)27/h1-3,8,10-11,28H,4-7,9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid?
3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-carboxycyclohexyl)-4-[2-(hydroxyamino)-2-oxoethyl]-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 155397188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).