4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole

C26H27FN2O2 — CID 134372624

IUPAC4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole
SMILESCCC(C)Oc1cn(-c2cc(C)cc(F)c2)nc1C1=CCC=c2cc(OC)ccc2=C1
InChIInChI=1S/C26H27FN2O2/c1-5-18(3)31-25-16-29(23-12-17(2)11-22(27)15-23)28-26(25)21-8-6-7-19-14-24(30-4)10-9-20(19)13-21/h7-16,18H,5-6H2,1-4H3
InChIKeyCTUMPRAIOQGTCI-UHFFFAOYSA-N
MW418.51 g/mol
LogP4.55
Rot. Bonds6

About 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole

4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole (PubChem CID 134372624) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole.

Molecular Properties

Compound Name4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole
PubChem CID134372624
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole
SMILESCCC(C)Oc1cn(-c2cc(C)cc(F)c2)nc1C1=CCC=c2cc(OC)ccc2=C1
InChIInChI=1S/C26H27FN2O2/c1-5-18(3)31-25-16-29(23-12-17(2)11-22(27)15-23)28-26(25)21-8-6-7-19-14-24(30-4)10-9-20(19)13-21/h7-16,18H,5-6H2,1-4H3
InChIKeyCTUMPRAIOQGTCI-UHFFFAOYSA-N
XLogP4.55
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R*,6S*)-4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
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4-Phenoxy-1-[2-(trifluoromethyl)phenyl]pyrazole
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CID 118418452
4-Ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole
CID 123321176
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3-[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-N,N-dimethylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole?
The IUPAC name of 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole (CID 134372624) is 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole.
What is the SMILES notation for 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole?
The canonical SMILES for 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole is CCC(C)Oc1cn(-c2cc(C)cc(F)c2)nc1C1=CCC=c2cc(OC)ccc2=C1.
What is the InChIKey of 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole?
The InChIKey is CTUMPRAIOQGTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-5-18(3)31-25-16-29(23-12-17(2)11-22(27)15-23)28-26(25)21-8-6-7-19-14-24(30-4)10-9-20(19)13-21/h7-16,18H,5-6H2,1-4H3.
What are the key properties of 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole?
4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole has a molecular weight of 418.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-1-(3-fluoro-5-methylphenyl)-3-(2-methoxy-8H-benzo[7]annulen-6-yl)pyrazole is sourced from PubChem (CID 134372624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).