(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C17H18N4O5 — CID 122115499

IUPAC(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N4O5/c1-11-15(17(23)24)3-2-8-19(11)16(22)12-9-18-20(10-12)13-4-6-14(7-5-13)21(25)26/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1
InChIKeyIRKMJPASSCPCHN-IAQYHMDHSA-N
MW358.35 g/mol
LogP2.11
Rot. Bonds4

About (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122115499) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122115499
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N4O5/c1-11-15(17(23)24)3-2-8-19(11)16(22)12-9-18-20(10-12)13-4-6-14(7-5-13)21(25)26/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1
InChIKeyIRKMJPASSCPCHN-IAQYHMDHSA-N
XLogP2.11
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 ≤ 52.11
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

(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
[2-(5-methylfuran-2-yl)azepan-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 102557731
(2-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119472078
[4-(methylamino)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119562237
(3-methylpiperazin-1-yl)-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119578902
[4-(1-hydroxyethyl)piperidin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 111430040
4-[1-(4-nitrophenyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240073
(2R,3R)-2-methyl-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122115734
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
1-(4-nitrophenyl)-4-pyrrolidin-1-ylpyrazole
CID 176615836

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122115499) is (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is IRKMJPASSCPCHN-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-11-15(17(23)24)3-2-8-19(11)16(22)12-9-18-20(10-12)13-4-6-14(7-5-13)21(25)26/h4-7,9-11,15H,2-3,8H2,1H3,(H,23,24)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[1-(4-nitrophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).