5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid

C14H21N3O4 — CID 22308523

IUPAC5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(12(18)19)11(16-15-8)9-5-6-17(7-9)13(20)21-14(2,3)4/h9H,5-7H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyIQZZZHVFXYJEPY-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.14
Rot. Bonds2

About 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid

5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid (PubChem CID 22308523) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid
PubChem CID22308523
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O
InChIInChI=1S/C14H21N3O4/c1-8-10(12(18)19)11(16-15-8)9-5-6-17(7-9)13(20)21-14(2,3)4/h9H,5-7H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyIQZZZHVFXYJEPY-UHFFFAOYSA-N
XLogP2.14
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
CID 167016878
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
4-methyl-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-oxazole-5-carboxylic acid
CID 125452079
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid (CID 22308523) is 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(C2CCN(C(=O)OC(C)(C)C)C2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is IQZZZHVFXYJEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8-10(12(18)19)11(16-15-8)9-5-6-17(7-9)13(20)21-14(2,3)4/h9H,5-7H2,1-4H3,(H,15,16)(H,18,19).
What are the key properties of 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid?
5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 22308523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).