methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate

C11H14ClN3O3 — CID 139728189

IUPACmethyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)nn1C
InChIInChI=1S/C11H14ClN3O3/c1-14-8(6-9(12)13-14)10(16)15-5-3-4-7(15)11(17)18-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyCYIKIFQRMKKGES-ZETCQYMHSA-N
MW271.70 g/mol
LogP0.85
Rot. Bonds2

About methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139728189) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139728189
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Namemethyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)nn1C
InChIInChI=1S/C11H14ClN3O3/c1-14-8(6-9(12)13-14)10(16)15-5-3-4-7(15)11(17)18-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyCYIKIFQRMKKGES-ZETCQYMHSA-N
XLogP0.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-chloro-1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410189
methyl (2R)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylate
CID 79833940
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(6-chloropyridazine-3-carbonyl)pyrrolidine-2-carboxylate
CID 60859196
methyl (2R)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 79834097
methyl 1-(3-methylimidazole-4-carbonyl)piperidine-2-carboxylate
CID 103511735
methyl (2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 101252038
methyl 1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43409912
ethyl 1-(3-ethyl-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 66120366
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
methyl 1-(5,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388589
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 139728189) is methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)nn1C.
What is the InChIKey of methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is CYIKIFQRMKKGES-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-14-8(6-9(12)13-14)10(16)15-5-3-4-7(15)11(17)18-2/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 271.70 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139728189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).