(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate

C13H14N2O2 — CID 118709053

IUPAC(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate
SMILESCc1ccc(COC(=O)n2cc(C)cn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10-3-5-12(6-4-10)9-17-13(16)15-8-11(2)7-14-15/h3-8H,9H2,1-2H3
InChIKeyPATMZWDGKLYXPO-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.68
Rot. Bonds2

About (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate

(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate (PubChem CID 118709053) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate
PubChem CID118709053
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate
SMILESCc1ccc(COC(=O)n2cc(C)cn2)cc1
InChIInChI=1S/C13H14N2O2/c1-10-3-5-12(6-4-10)9-17-13(16)15-8-11(2)7-14-15/h3-8H,9H2,1-2H3
InChIKeyPATMZWDGKLYXPO-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenylbutyl pyrazole-1-carboxylate
CID 118709006
4-Phenylbutyl 4-cyanopyrazole-1-carboxylate
CID 118709008
3-Phenylpropyl 4-cyanopyrazole-1-carboxylate
CID 118709013
5-Phenylpentyl 4-cyanopyrazole-1-carboxylate
CID 118709019
3-Phenylpropyl pyrazole-1-carboxylate
CID 15190816
4-Phenylbutyl 4-methylpyrazole-1-carboxylate
CID 118709007
3-Phenylpropyl 4-methylpyrazole-1-carboxylate
CID 118709012
5-Phenylpentyl pyrazole-1-carboxylate
CID 118709017
5-Phenylpentyl 4-methylpyrazole-1-carboxylate
CID 118709018
Naphthalen-2-ylmethyl pyrazole-1-carboxylate
CID 118709020
Naphthalen-2-ylmethyl 4-methylpyrazole-1-carboxylate
CID 118709021
Naphthalen-2-ylmethyl 4-cyanopyrazole-1-carboxylate
CID 118709022

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate (CID 118709053) is (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate is Cc1ccc(COC(=O)n2cc(C)cn2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate?
The InChIKey is PATMZWDGKLYXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-10-3-5-12(6-4-10)9-17-13(16)15-8-11(2)7-14-15/h3-8H,9H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate?
(4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate has a molecular weight of 230.27 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-methylpyrazole-1-carboxylate is sourced from PubChem (CID 118709053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).