(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

C14H20ClN3O3 — CID 72935653

IUPAC(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2c(Cl)cnn2CC)C[C@H]1C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-3-5-9-7-17(8-10(9)14(20)21)13(19)12-11(15)6-16-18(12)4-2/h6,9-10H,3-5,7-8H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyXMFPEWZXWOEEED-NXEZZACHSA-N
MW313.79 g/mol
LogP2.13
Rot. Bonds5

About (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72935653) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72935653
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2c(Cl)cnn2CC)C[C@H]1C(=O)O
InChIInChI=1S/C14H20ClN3O3/c1-3-5-9-7-17(8-10(9)14(20)21)13(19)12-11(15)6-16-18(12)4-2/h6,9-10H,3-5,7-8H2,1-2H3,(H,20,21)/t9-,10-/m1/s1
InChIKeyXMFPEWZXWOEEED-NXEZZACHSA-N
XLogP2.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.13
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-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid (CID 72935653) is (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2c(Cl)cnn2CC)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is XMFPEWZXWOEEED-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-5-9-7-17(8-10(9)14(20)21)13(19)12-11(15)6-16-18(12)4-2/h6,9-10H,3-5,7-8H2,1-2H3,(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-chloro-1-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 313.79 g/mol, XLogP of 2.13, 5 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-ethylpyrazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72935653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).