2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid

C12H19N3O2 — CID 167396164

IUPAC2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid
SMILESCC(C)N1CCC[C@H]1Cn1nccc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-9(2)14-7-3-4-10(14)8-15-11(12(16)17)5-6-13-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWMSPERGECZHJTH-JTQLQIEISA-N
MW237.30 g/mol
LogP1.45
Rot. Bonds4

About 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid

2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid (PubChem CID 167396164) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid
PubChem CID167396164
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid
SMILESCC(C)N1CCC[C@H]1Cn1nccc1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-9(2)14-7-3-4-10(14)8-15-11(12(16)17)5-6-13-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyWMSPERGECZHJTH-JTQLQIEISA-N
XLogP1.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117132108
(5R)-2-oxo-3-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazolidine-5-carboxylic acid
CID 115056717
2-[(5,5-dimethyloxolan-2-yl)methyl]pyrazole-3-carboxylic acid
CID 116522339
4-methyl-2-oxo-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]pyridine-3-carboxylic acid
CID 170503371
2-oxo-3-[(1-propan-2-ylpyrrolidin-2-yl)methyl]-1,3-oxazolidine-4-carboxylic acid
CID 115102469
1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
2-propylpyrazole-3-carboxylic acid
CID 7017775
[2-(aminomethyl)pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone;hydrochloride
CID 119632620
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
2-[(4-ethylmorpholin-2-yl)methyl]pyrazole-3-carboxylic acid
CID 79172074
2-(1-cyclopropylethyl)pyrazole-3-carboxylic acid
CID 164806432

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid (CID 167396164) is 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid is CC(C)N1CCC[C@H]1Cn1nccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid?
The InChIKey is WMSPERGECZHJTH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)14-7-3-4-10(14)8-15-11(12(16)17)5-6-13-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid?
2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 167396164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).