1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid

C16H15Cl2N3O3 — CID 120533881

IUPAC1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2N3O3/c1-9-6-14(15(22)20-5-4-10(8-20)16(23)24)19-21(9)11-2-3-12(17)13(18)7-11/h2-3,6-7,10H,4-5,8H2,1H3,(H,23,24)
InChIKeyCEJSVZNYRIBRJQ-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.03
Rot. Bonds3

About 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120533881) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120533881
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Name1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2N3O3/c1-9-6-14(15(22)20-5-4-10(8-20)16(23)24)19-21(9)11-2-3-12(17)13(18)7-11/h2-3,6-7,10H,4-5,8H2,1H3,(H,23,24)
InChIKeyCEJSVZNYRIBRJQ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117129
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 136521082
[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 167924767
1-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 120512359
1-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 120512556
(3R)-1-[1-(3-chloro-4-methylphenyl)-5-cyclopropylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698115
[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110372815
1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 119636938
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
1-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089042
1-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354490

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 120533881) is 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)C2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CEJSVZNYRIBRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-9-6-14(15(22)20-5-4-10(8-20)16(23)24)19-21(9)11-2-3-12(17)13(18)7-11/h2-3,6-7,10H,4-5,8H2,1H3,(H,23,24).
What are the key properties of 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 368.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120533881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).