tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate

C14H21N3O3 — CID 107092126

IUPACtert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1ccc(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-5-10(9-17)12(18)11-6-7-16(4)15-11/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMNTBKSAYGKRMSX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.86
Rot. Bonds2

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

tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 107092126) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID107092126
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCn1ccc(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-5-10(9-17)12(18)11-6-7-16(4)15-11/h6-7,10H,5,8-9H2,1-4H3
InChIKeyMNTBKSAYGKRMSX-UHFFFAOYSA-N
XLogP1.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
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tert-butyl 3-[(1-methylpyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 18152683
tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 4-(5-methylpyridine-2-carbonyl)piperidine-1-carboxylate
CID 134494371
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate (CID 107092126) is tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate is Cn1ccc(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is MNTBKSAYGKRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-5-10(9-17)12(18)11-6-7-16(4)15-11/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).