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

C16H15Cl2N3O3 — CID 124695801

IUPAC(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C16H15Cl2N3O3/c1-16(15(23)24)4-5-20(9-16)14(22)10-7-19-21(8-10)13-3-2-11(17)6-12(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyROQVNWXUARTDPJ-MRXNPFEDSA-N
MW368.22 g/mol
LogP3.12
Rot. Bonds3

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

(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695801) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695801
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Name(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1
InChIInChI=1S/C16H15Cl2N3O3/c1-16(15(23)24)4-5-20(9-16)14(22)10-7-19-21(8-10)13-3-2-11(17)6-12(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyROQVNWXUARTDPJ-MRXNPFEDSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
2-[1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178020
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 120659511
(3R)-1-(1-tert-butylpyrazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682532
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546934
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558
1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113823
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
[1-(2,4-dichlorophenyl)pyrazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859603

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695801) is (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@@]1(C(=O)O)CCN(C(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)C1.
What is the InChIKey of (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ROQVNWXUARTDPJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-16(15(23)24)4-5-20(9-16)14(22)10-7-19-21(8-10)13-3-2-11(17)6-12(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 368.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).