1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one

C13H20N2O2 — CID 103558995

IUPAC1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCOC1(CC(=O)CCc2ccnn2C)CCC1
InChIInChI=1S/C13H20N2O2/c1-15-11(6-9-14-15)4-5-12(16)10-13(17-2)7-3-8-13/h6,9H,3-5,7-8,10H2,1-2H3
InChIKeyNKVRFCVQQPELLW-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds6

About 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one

1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one (PubChem CID 103558995) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
PubChem CID103558995
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCOC1(CC(=O)CCc2ccnn2C)CCC1
InChIInChI=1S/C13H20N2O2/c1-15-11(6-9-14-15)4-5-12(16)10-13(17-2)7-3-8-13/h6,9H,3-5,7-8,10H2,1-2H3
InChIKeyNKVRFCVQQPELLW-UHFFFAOYSA-N
XLogP1.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methoxycyclobutyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 103558819
1-cyclohexyl-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024333
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
1-(2,5-dimethylpyrazol-3-yl)-3-(1-methoxycyclobutyl)propan-2-one
CID 103558858
2,2-dimethyl-1-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-ol
CID 103006430
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
1-[2-(2-methylpyrazol-3-yl)ethyl]cyclopentane-1-carboxylic acid
CID 103005051
4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
CID 103023911
1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
CID 103147232
1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024384
1-(1-methoxycyclobutyl)-5-methylhex-5-en-2-one
CID 103558952
4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one (CID 103558995) is 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one is COC1(CC(=O)CCc2ccnn2C)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one?
The InChIKey is NKVRFCVQQPELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-11(6-9-14-15)4-5-12(16)10-13(17-2)7-3-8-13/h6,9H,3-5,7-8,10H2,1-2H3.
What are the key properties of 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one?
1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 103558995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).