(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C16H15Cl2N3O3 — CID 122112045

IUPAC(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C[C@H]1C(=O)O
InChIInChI=1S/C16H15Cl2N3O3/c1-9-7-20(8-11(9)16(23)24)15(22)13-4-5-21(19-13)14-3-2-10(17)6-12(14)18/h2-6,9,11H,7-8H2,1H3,(H,23,24)/t9-,11-/m1/s1
InChIKeyHEMLMQLHRLRBDI-MWLCHTKSSA-N
MW368.22 g/mol
LogP2.97
Rot. Bonds3

About (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112045) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112045
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Name(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C[C@H]1C(=O)O
InChIInChI=1S/C16H15Cl2N3O3/c1-9-7-20(8-11(9)16(23)24)15(22)13-4-5-21(19-13)14-3-2-10(17)6-12(14)18/h2-6,9,11H,7-8H2,1H3,(H,23,24)/t9-,11-/m1/s1
InChIKeyHEMLMQLHRLRBDI-MWLCHTKSSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112045) is (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HEMLMQLHRLRBDI-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-9-7-20(8-11(9)16(23)24)15(22)13-4-5-21(19-13)14-3-2-10(17)6-12(14)18/h2-6,9,11H,7-8H2,1H3,(H,23,24)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 368.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).