1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate

C13H13N2O3- — CID 7017316

IUPAC1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1cc(C)cc(OCn2ccc(C(=O)[O-])n2)c1
InChIInChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChIKeyBJDDSMALJBAIRJ-UHFFFAOYSA-M
MW245.26 g/mol
LogP0.90
Rot. Bonds4

About 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate

1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 7017316) has the molecular formula C13H13N2O3- and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
PubChem CID7017316
Molecular FormulaC13H13N2O3-
Molecular Weight245.26 g/mol
Exact Mass245.09
IUPAC Name1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
SMILESCc1cc(C)cc(OCn2ccc(C(=O)[O-])n2)c1
InChIInChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1
InChIKeyBJDDSMALJBAIRJ-UHFFFAOYSA-M
XLogP0.90
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
1-[(3,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)pyrazole-3-carboxamide
CID 19276149
1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017314
N-[2-(diethylamino)ethyl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276378
1-[(3,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278822
ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276327
1-[(3,5-dimethylphenoxy)methyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyrazole-3-carboxamide
CID 19276119
1-[(3,5-dimethylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278825
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
1-[(3,5-dimethylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276281
ethyl 2-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19276189
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276356

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate (CID 7017316) is 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate is Cc1cc(C)cc(OCn2ccc(C(=O)[O-])n2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is BJDDSMALJBAIRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O3/c1-9-5-10(2)7-11(6-9)18-8-15-4-3-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate?
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 245.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 7017316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).