[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate

C17H20F2N2O2 — CID 21314243

IUPAC[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)n(C(C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H20F2N2O2/c1-10(2)7-17(22)23-16-8-11(3)20-21(16)12(4)13-5-6-14(18)15(19)9-13/h5-6,8-10,12H,7H2,1-4H3
InChIKeySLQQNUUGSDWCQT-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.03
Rot. Bonds5

About [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate

[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate (PubChem CID 21314243) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
PubChem CID21314243
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate
SMILESCc1cc(OC(=O)CC(C)C)n(C(C)c2ccc(F)c(F)c2)n1
InChIInChI=1S/C17H20F2N2O2/c1-10(2)7-17(22)23-16-8-11(3)20-21(16)12(4)13-5-6-14(18)15(19)9-13/h5-6,8-10,12H,7H2,1-4H3
InChIKeySLQQNUUGSDWCQT-UHFFFAOYSA-N
XLogP4.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The IUPAC name of [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate (CID 21314243) is [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate.
What is the SMILES notation for [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The canonical SMILES for [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate is Cc1cc(OC(=O)CC(C)C)n(C(C)c2ccc(F)c(F)c2)n1.
What is the InChIKey of [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
The InChIKey is SLQQNUUGSDWCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-10(2)7-17(22)23-16-8-11(3)20-21(16)12(4)13-5-6-14(18)15(19)9-13/h5-6,8-10,12H,7H2,1-4H3.
What are the key properties of [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate?
[2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate has a molecular weight of 322.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-difluorophenyl)ethyl]-5-methylpyrazol-3-yl] 3-methylbutanoate is sourced from PubChem (CID 21314243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).