(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C13H18ClN3O3 — CID 72884420

IUPAC(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@H]1C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7(2)8-5-17(6-9(8)13(19)20)12(18)11-10(14)4-15-16(11)3/h4,7-9H,5-6H2,1-3H3,(H,19,20)/t8-,9+/m0/s1
InChIKeyAYTRHRVGOPJABC-DTWKUNHWSA-N
MW299.76 g/mol
LogP1.50
Rot. Bonds3

About (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72884420) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72884420
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@H]1C(=O)O
InChIInChI=1S/C13H18ClN3O3/c1-7(2)8-5-17(6-9(8)13(19)20)12(18)11-10(14)4-15-16(11)3/h4,7-9H,5-6H2,1-3H3,(H,19,20)/t8-,9+/m0/s1
InChIKeyAYTRHRVGOPJABC-DTWKUNHWSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72884420) is (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(C(=O)c2c(Cl)cnn2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is AYTRHRVGOPJABC-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-7(2)8-5-17(6-9(8)13(19)20)12(18)11-10(14)4-15-16(11)3/h4,7-9H,5-6H2,1-3H3,(H,19,20)/t8-,9+/m0/s1.
What are the key properties of (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chloro-1-methylpyrazole-5-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72884420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).