2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

C12H18N4O — CID 106714974

IUPAC2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCC(C)CCN1N=C(c2cnn(C)c2)CC1=O
InChIInChI=1S/C12H18N4O/c1-9(2)4-5-16-12(17)6-11(14-16)10-7-13-15(3)8-10/h7-9H,4-6H2,1-3H3
InChIKeyRFKANPZYVNVBPS-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.40
Rot. Bonds4

About 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106714974) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106714974
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCC(C)CCN1N=C(c2cnn(C)c2)CC1=O
InChIInChI=1S/C12H18N4O/c1-9(2)4-5-16-12(17)6-11(14-16)10-7-13-15(3)8-10/h7-9H,4-6H2,1-3H3
InChIKeyRFKANPZYVNVBPS-UHFFFAOYSA-N
XLogP1.40
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714991
2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714990
2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714997
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
2-cycloheptyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714970
2-cyclohexyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714969
2-(2-bromophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714963
2-(2,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715009
5-(1-methylpyrazol-4-yl)-2-(4-methyl-2-pyridinyl)-4H-pyrazol-3-one
CID 106714976
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715493
3-(1-methylpyrazol-4-yl)-5-propan-2-ylpyridine
CID 59333396
1-amino-6-methyl-1-(1-methylpyrazol-4-yl)heptan-2-one
CID 116604936

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106714974) is 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is CC(C)CCN1N=C(c2cnn(C)c2)CC1=O.
What is the InChIKey of 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is RFKANPZYVNVBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9(2)4-5-16-12(17)6-11(14-16)10-7-13-15(3)8-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106714974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).