(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone

C14H23N3O — CID 166216883

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CC1C
InChIInChI=1S/C14H23N3O/c1-9-7-17(8-10(9)2)13(18)11-6-12(16-15-11)14(3,4)5/h6,9-10H,7-8H2,1-5H3,(H,15,16)
InChIKeyXJOOCPOXWNCCTJ-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.44
Rot. Bonds1

About (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone

(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 166216883) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID166216883
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CC1C
InChIInChI=1S/C14H23N3O/c1-9-7-17(8-10(9)2)13(18)11-6-12(16-15-11)14(3,4)5/h6,9-10H,7-8H2,1-5H3,(H,15,16)
InChIKeyXJOOCPOXWNCCTJ-UHFFFAOYSA-N
XLogP2.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 119580078
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[(3aR,6aS)-5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 110126452
[3-(aminomethyl)pyrrolidin-1-yl]-(5-tert-butyl-1H-pyrazol-3-yl)methanone
CID 119486615
4-(5-tert-butyl-1H-pyrazole-3-carbonyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86994233
1-(5-tert-butyl-1H-pyrazole-3-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251846
(5-tert-butyl-1H-pyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110853153
3-(3,4-dimethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 103709631
(5-tert-butyl-1H-pyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119473002
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124939617
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 124969938

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 166216883) is (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone is CC1CN(C(=O)c2cc(C(C)(C)C)[nH]n2)CC1C.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is XJOOCPOXWNCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-9-7-17(8-10(9)2)13(18)11-6-12(16-15-11)14(3,4)5/h6,9-10H,7-8H2,1-5H3,(H,15,16).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 249.36 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 166216883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).