[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate

C16H18F2N2O2 — CID 22769156

IUPAC[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H18F2N2O2/c1-10(2)6-16(21)22-15-7-11(3)19-20(15)9-12-4-5-13(17)14(18)8-12/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyQQSWXCBVNZCKPL-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.47
Rot. Bonds5

About [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate

[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate (PubChem CID 22769156) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
PubChem CID22769156
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)n(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H18F2N2O2/c1-10(2)6-16(21)22-15-7-11(3)19-20(15)9-12-4-5-13(17)14(18)8-12/h4-5,7-8,10H,6,9H2,1-3H3
InChIKeyQQSWXCBVNZCKPL-UHFFFAOYSA-N
XLogP3.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The IUPAC name of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate (CID 22769156) is [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate.
What is the SMILES notation for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The canonical SMILES for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate is Cc1cc(OC(=O)CC(C)C)n(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The InChIKey is QQSWXCBVNZCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-10(2)6-16(21)22-15-7-11(3)19-20(15)9-12-4-5-13(17)14(18)8-12/h4-5,7-8,10H,6,9H2,1-3H3.
What are the key properties of [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
[2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate has a molecular weight of 308.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-difluorophenyl)methyl]-5-methylpyrazol-3-yl] 3-methylbutanoate is sourced from PubChem (CID 22769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).