3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid

C16H20N2O2 — CID 63272591

IUPAC3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1Cn1cc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C16H20N2O2/c1-11-7-5-6-8-12(11)9-18-10-13(15(19)20)14(17-18)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyUDENTZGVIZXJPD-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.24
Rot. Bonds3

About 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid

3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 63272591) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID63272591
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1Cn1cc(C(=O)O)c(C(C)(C)C)n1
InChIInChI=1S/C16H20N2O2/c1-11-7-5-6-8-12(11)9-18-10-13(15(19)20)14(17-18)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyUDENTZGVIZXJPD-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-[(3-chlorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63278823
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
1-[(2-bromophenyl)methyl]-3-propan-2-ylpyrazole-4-carboxylic acid
CID 63276660
3-tert-butyl-1-(2,5-dimethylphenyl)pyrazole-4-carboxylic acid
CID 43324448
2-methyl-1-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 82288749
1-[(2-methylphenyl)methyl]-3-phenylpyrazol-4-amine
CID 83222256
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63272194
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
[1-[(2-methylphenyl)methyl]pyrazol-3-yl]methanol
CID 99988035
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid (CID 63272591) is 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid is Cc1ccccc1Cn1cc(C(=O)O)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is UDENTZGVIZXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-7-5-6-8-12(11)9-18-10-13(15(19)20)14(17-18)16(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid?
3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 63272591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).