(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C11H14ClN3O3 — CID 124697274

IUPAC(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C11H14ClN3O3/c1-6-8(9(12)14(2)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyYCDKLJOSQMLZLX-ZETCQYMHSA-N
MW271.70 g/mol
LogP0.93
Rot. Bonds2

About (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 124697274) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID124697274
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(Cl)c1C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C11H14ClN3O3/c1-6-8(9(12)14(2)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyYCDKLJOSQMLZLX-ZETCQYMHSA-N
XLogP0.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1,3-dimethylpyrazol-4-yl)-[(4S)-4-methylazepan-1-yl]methanone
CID 95591224
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932
(5-chloro-1,3-dimethylpyrazol-4-yl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56807408
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354004
(5-chloro-1,3-dimethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18282259
1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032850
(3R)-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917576
(3S)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
1-(4-carbamoyl-1,3-dimethylpyrazol-5-yl)piperidine-3-carboxylic acid
CID 63756447
(3R)-1-[(2S)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124692021
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-chloro-1,3-dimethylpyrazol-4-yl)methanone
CID 51308885

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 124697274) is (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nn(C)c(Cl)c1C(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YCDKLJOSQMLZLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-6-8(9(12)14(2)13-6)10(16)15-4-3-7(5-15)11(17)18/h7H,3-5H2,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124697274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).