5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid

C11H15N3O4 — CID 53468888

IUPAC5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1[nH]nc(C(=O)O)c1[C@@H]1CCCN1
InChIInChI=1S/C11H15N3O4/c1-2-18-11(17)9-7(6-4-3-5-12-6)8(10(15)16)13-14-9/h6,12H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyVOQCCWOCLBTZMX-LURJTMIESA-N
MW253.26 g/mol
LogP0.71
Rot. Bonds4

About 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid

5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 53468888) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID53468888
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1[nH]nc(C(=O)O)c1[C@@H]1CCCN1
InChIInChI=1S/C11H15N3O4/c1-2-18-11(17)9-7(6-4-3-5-12-6)8(10(15)16)13-14-9/h6,12H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m0/s1
InChIKeyVOQCCWOCLBTZMX-LURJTMIESA-N
XLogP0.71
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-4-cyclobutyl-1H-pyrazole-5-carboxylate
CID 105462820
5-pyrrolidin-2-yl-2H-triazole-4-carboxylic acid
CID 165464255
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 2-[(2R)-pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 40611193
ethyl 4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyrazine-3-carboxylate
CID 137012585
ethyl 5-piperidin-2-yl-1,3-oxazole-4-carboxylate
CID 117275252
ethyl 4-pyrrolidin-2-ylthiophene-3-carboxylate
CID 114748147
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl (4R,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 6950091
ethyl (4S,7S)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 852806
3,5-dimethyl-4-[(2R)-pyrrolidin-2-yl]-1H-pyrazole
CID 96633250
ethyl 5-(3-methylpiperidin-2-yl)-1H-1,2,4-triazole-3-carboxylate
CID 107072644

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid (CID 53468888) is 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid is CCOC(=O)c1[nH]nc(C(=O)O)c1[C@@H]1CCCN1.
What is the InChIKey of 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is VOQCCWOCLBTZMX-LURJTMIESA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-18-11(17)9-7(6-4-3-5-12-6)8(10(15)16)13-14-9/h6,12H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-/m0/s1.
What are the key properties of 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid?
5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-[(2S)-pyrrolidin-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 53468888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).