tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate

C14H20ClN3O3 — CID 107092100

IUPACtert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1ncc(Cl)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)18-6-5-9(8-18)12(19)11-10(15)7-16-17(11)4/h7,9H,5-6,8H2,1-4H3
InChIKeyATTJMJATAWCTHY-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.51
Rot. Bonds2

About tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 107092100) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
PubChem CID107092100
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nametert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1ncc(Cl)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)18-6-5-9(8-18)12(19)11-10(15)7-16-17(11)4/h7,9H,5-6,8H2,1-4H3
InChIKeyATTJMJATAWCTHY-UHFFFAOYSA-N
XLogP2.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126
methyl 4-chloro-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrazole-5-carboxylate
CID 156730457
(4-tert-butylcyclohexyl)-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 114640751
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(cyclooctene-1-carbonyl)pyrrolidine-1-carboxylate
CID 107092130
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate (CID 107092100) is tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate is Cn1ncc(Cl)c1C(=O)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is ATTJMJATAWCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(20)18-6-5-9(8-18)12(19)11-10(15)7-16-17(11)4/h7,9H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 313.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).