2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one

C16H18N2O — CID 81414983

IUPAC2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one
SMILESCCC1(C)C(=O)CC1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N2O/c1-3-16(2)14(9-15(16)19)12-10-17-18(11-12)13-7-5-4-6-8-13/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyRJCLZVBKDCOLNH-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.35
Rot. Bonds3

About 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one

2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one (PubChem CID 81414983) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one.

Molecular Properties

Compound Name2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one
PubChem CID81414983
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one
SMILESCCC1(C)C(=O)CC1c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N2O/c1-3-16(2)14(9-15(16)19)12-10-17-18(11-12)13-7-5-4-6-8-13/h4-8,10-11,14H,3,9H2,1-2H3
InChIKeyRJCLZVBKDCOLNH-UHFFFAOYSA-N
XLogP3.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2S)-2-(1-phenylpyrazol-4-yl)cyclopropan-1-amine;dihydrochloride
CID 170910890
4-[2-(bromomethyl)cyclopropyl]-1-phenylpyrazole
CID 81350650
(5S)-3-bromo-5-(1-phenylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole
CID 58126784
4-(4-methylpyrrolidin-2-yl)-1-phenylpyrazole
CID 64687894
N-[[2-(1-phenylpyrazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 62708561
4-amino-5-(1-phenylpyrazol-4-yl)-5H-1,3-oxazol-2-one
CID 114239573
1-methyl-5-(1-phenylpyrazol-4-yl)-4,5-dihydroimidazol-2-amine
CID 79510472
1-phenyl-4-propylpyrazole
CID 12902534
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133120126
2-ethyl-2-methyl-3-thiophen-2-ylcyclobutan-1-one
CID 81414978
5-(1-phenylpyrazol-4-yl)-1-prop-2-enyl-4,5-dihydroimidazol-2-amine
CID 79498550
2,2,6,6-tetramethyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine
CID 119108580

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one?
The IUPAC name of 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one (CID 81414983) is 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one.
What is the SMILES notation for 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one?
The canonical SMILES for 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one is CCC1(C)C(=O)CC1c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one?
The InChIKey is RJCLZVBKDCOLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-16(2)14(9-15(16)19)12-10-17-18(11-12)13-7-5-4-6-8-13/h4-8,10-11,14H,3,9H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one?
2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-3-(1-phenylpyrazol-4-yl)cyclobutan-1-one is sourced from PubChem (CID 81414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).