2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid

C13H14N2O3 — CID 115068857

IUPAC2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1cccc(Cn2[nH]cc(CC(=O)O)c2=O)c1
InChIInChI=1S/C13H14N2O3/c1-9-3-2-4-10(5-9)8-15-13(18)11(7-14-15)6-12(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17)
InChIKeyMDNITMNRYMQFCR-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.16
Rot. Bonds4

About 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid

2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid (PubChem CID 115068857) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
PubChem CID115068857
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
SMILESCc1cccc(Cn2[nH]cc(CC(=O)O)c2=O)c1
InChIInChI=1S/C13H14N2O3/c1-9-3-2-4-10(5-9)8-15-13(18)11(7-14-15)6-12(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17)
InChIKeyMDNITMNRYMQFCR-UHFFFAOYSA-N
XLogP1.16
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(3-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520187
3-amino-2-[(3-methylphenyl)methyl]-1H-pyrazol-5-one
CID 63274874
4-benzyl-2-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
CID 23334322
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
5-(difluoromethyl)-2-[(3-methylphenyl)methyl]-1H-pyrazol-3-one
CID 66021937
3-fluoro-1-[(3-methylphenyl)methyl]pyridin-2-one
CID 174323463
azanium 2-(3-methylphenyl)acetate
CID 141323779
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
2-[5-methyl-2-[(3-methylphenyl)methyl]-1H-imidazol-4-yl]acetic acid
CID 82294163
N-methyl-1-[(3-methylphenyl)methyl]-2-oxo-N-phenylpyridine-3-carboxamide
CID 7598420

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid (CID 115068857) is 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid is Cc1cccc(Cn2[nH]cc(CC(=O)O)c2=O)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid?
The InChIKey is MDNITMNRYMQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-3-2-4-10(5-9)8-15-13(18)11(7-14-15)6-12(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid?
2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).