3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid

C14H16N2O2 — CID 82294116

IUPAC3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)n(Cc2ccccc2C)n1
InChIInChI=1S/C14H16N2O2/c1-3-12-8-13(14(17)18)16(15-12)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyINYNFWWXVNMWPN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.50
Rot. Bonds4

About 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid

3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid (PubChem CID 82294116) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
PubChem CID82294116
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)n(Cc2ccccc2C)n1
InChIInChI=1S/C14H16N2O2/c1-3-12-8-13(14(17)18)16(15-12)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,17,18)
InChIKeyINYNFWWXVNMWPN-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid
CID 2988840
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306371
1-[(2,4-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306375
4-bromo-1-[(2-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604143
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
1-[3,5-diethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 82699624
2-[(1,3-diethylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121377
2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 82288749
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63272194

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid (CID 82294116) is 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid is CCc1cc(C(=O)O)n(Cc2ccccc2C)n1.
What is the InChIKey of 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid?
The InChIKey is INYNFWWXVNMWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-12-8-13(14(17)18)16(15-12)9-11-7-5-4-6-10(11)2/h4-8H,3,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid?
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 82294116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).