2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol

C18H25FN2O2 — CID 70381876

IUPAC2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol
SMILESCc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2cccn2)cc1
InChIInChI=1S/C18H25FN2O2/c1-14-7-9-15(10-8-14)23-13-18(22,16(2,3)4)17(5,19)21-12-6-11-20-21/h6-12,22H,13H2,1-5H3
InChIKeySMBZIGPGMPEDJS-UHFFFAOYSA-N
MW320.41 g/mol
LogP3.69
Rot. Bonds5

About 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol

2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol (PubChem CID 70381876) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol.

Molecular Properties

Compound Name2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol
PubChem CID70381876
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol
SMILESCc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2cccn2)cc1
InChIInChI=1S/C18H25FN2O2/c1-14-7-9-15(10-8-14)23-13-18(22,16(2,3)4)17(5,19)21-12-6-11-20-21/h6-12,22H,13H2,1-5H3
InChIKeySMBZIGPGMPEDJS-UHFFFAOYSA-N
XLogP3.69
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol?
The IUPAC name of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol (CID 70381876) is 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol.
What is the SMILES notation for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol?
The canonical SMILES for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol is Cc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2cccn2)cc1.
What is the InChIKey of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol?
The InChIKey is SMBZIGPGMPEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-14-7-9-15(10-8-14)23-13-18(22,16(2,3)4)17(5,19)21-12-6-11-20-21/h6-12,22H,13H2,1-5H3.
What are the key properties of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol?
2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol has a molecular weight of 320.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol is sourced from PubChem (CID 70381876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).