4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

C18H21N3O3 — CID 97193909

IUPAC4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCn1nccc1C(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H21N3O3/c1-2-21-16(9-10-19-21)17(22)20-11-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-10,15H,2-4,11-12H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyAVBVQBJAOJSSMK-OAHLLOKOSA-N
MW327.38 g/mol
LogP2.62
Rot. Bonds4

About 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97193909) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97193909
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCCn1nccc1C(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H21N3O3/c1-2-21-16(9-10-19-21)17(22)20-11-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-10,15H,2-4,11-12H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyAVBVQBJAOJSSMK-OAHLLOKOSA-N
XLogP2.62
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 92621580
(2-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 53185291
4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97205451
[(2R)-4-(2-ethylpyrazole-3-carbonyl)morpholin-2-yl]-piperidin-1-ylmethanone
CID 92632860
(2-ethylpyrazol-3-yl)-[(3R)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97134062
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 99961743
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(2-ethylpyrazol-3-yl)-[3-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 91918529
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (CID 97193909) is 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is CCn1nccc1C(=O)N1CCC[C@@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is AVBVQBJAOJSSMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-21-16(9-10-19-21)17(22)20-11-3-4-15(12-20)13-5-7-14(8-6-13)18(23)24/h5-10,15H,2-4,11-12H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97193909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).