(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid

C18H21N3O4 — CID 99638837

IUPAC(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H21N3O4/c1-2-25-15-12-21(14-8-4-3-5-9-14)19-16(15)17(22)20-10-6-7-13(11-20)18(23)24/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyQJBADHNOCULHGA-ZDUSSCGKSA-N
MW343.38 g/mol
LogP2.21
Rot. Bonds5

About (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid (PubChem CID 99638837) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
PubChem CID99638837
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
SMILESCCOc1cn(-c2ccccc2)nc1C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C18H21N3O4/c1-2-25-15-12-21(14-8-4-3-5-9-14)19-16(15)17(22)20-10-6-7-13(11-20)18(23)24/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyQJBADHNOCULHGA-ZDUSSCGKSA-N
XLogP2.21
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxy-1-phenylpyrazol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429819
[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122118295
1-(1-phenyl-4-propoxypyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119357004
1-(3-ethoxybenzoyl)piperidine-3-carboxylic acid
CID 54794301
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
ethyl 1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidine-3-carboxylate
CID 46532056
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
(3S)-1-(3-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113504
1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122015624

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid (CID 99638837) is (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid is CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is QJBADHNOCULHGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-25-15-12-21(14-8-4-3-5-9-14)19-16(15)17(22)20-10-6-7-13(11-20)18(23)24/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 99638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).