2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one

C14H18N2O — CID 66022927

IUPAC2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C(C)C)cc2=O)cc1
InChIInChI=1S/C14H18N2O/c1-10(2)13-8-14(17)16(15-13)9-12-6-4-11(3)5-7-12/h4-8,10,15H,9H2,1-3H3
InChIKeyQNQPVXDAVTYUFQ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.66
Rot. Bonds3

About 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one

2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66022927) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID66022927
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(C(C)C)cc2=O)cc1
InChIInChI=1S/C14H18N2O/c1-10(2)13-8-14(17)16(15-13)9-12-6-4-11(3)5-7-12/h4-8,10,15H,9H2,1-3H3
InChIKeyQNQPVXDAVTYUFQ-UHFFFAOYSA-N
XLogP2.66
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one (CID 66022927) is 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(C(C)C)cc2=O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is QNQPVXDAVTYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)13-8-14(17)16(15-13)9-12-6-4-11(3)5-7-12/h4-8,10,15H,9H2,1-3H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one?
2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).