1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one

C13H18N2O — CID 178046445

IUPAC1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one
SMILESC=Cc1c(C(=O)C(C)(C)C)nn2c1CCC2
InChIInChI=1S/C13H18N2O/c1-5-9-10-7-6-8-15(10)14-11(9)12(16)13(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyIMGJUSVRMVSFAF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one

1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 178046445) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one
PubChem CID178046445
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one
SMILESC=Cc1c(C(=O)C(C)(C)C)nn2c1CCC2
InChIInChI=1S/C13H18N2O/c1-5-9-10-7-6-8-15(10)14-11(9)12(16)13(2,3)4/h5H,1,6-8H2,2-4H3
InChIKeyIMGJUSVRMVSFAF-UHFFFAOYSA-N
XLogP2.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxamide
CID 11228995
3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 22605315
3-tert-butyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-amine
CID 155691828
ethyl 3-bromo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 68793305
3-tert-butyl-2-ethoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 129293099
1-tert-butyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 105461793
(3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl)methanol
CID 155019625
2-ethoxy-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 130205037
2-methyl-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 170442026
5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 170622132
3-bromo-N-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 171133055
methyl 2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 75176163

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one (CID 178046445) is 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one is C=Cc1c(C(=O)C(C)(C)C)nn2c1CCC2.
What is the InChIKey of 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is IMGJUSVRMVSFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-9-10-7-6-8-15(10)14-11(9)12(16)13(2,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one?
1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 178046445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).