methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate

C16H20N2O3 — CID 50850107

IUPACmethyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)c(OC(C)C)c(C)c2)n[nH]1
InChIInChI=1S/C16H20N2O3/c1-9(2)21-15-10(3)6-12(7-11(15)4)13-8-14(18-17-13)16(19)20-5/h6-9H,1-5H3,(H,17,18)
InChIKeyNFMAUDYVEYOGDC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.27
Rot. Bonds4

About methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 50850107) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate
PubChem CID50850107
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cc(C)c(OC(C)C)c(C)c2)n[nH]1
InChIInChI=1S/C16H20N2O3/c1-9(2)21-15-10(3)6-12(7-11(15)4)13-8-14(18-17-13)16(19)20-5/h6-9H,1-5H3,(H,17,18)
InChIKeyNFMAUDYVEYOGDC-UHFFFAOYSA-N
XLogP3.27
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate (CID 50850107) is methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cc(C)c(OC(C)C)c(C)c2)n[nH]1.
What is the InChIKey of methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is NFMAUDYVEYOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)21-15-10(3)6-12(7-11(15)4)13-8-14(18-17-13)16(19)20-5/h6-9H,1-5H3,(H,17,18).
What are the key properties of methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 50850107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).