4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole

C21H25FN2 — CID 91566482

IUPAC4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole
SMILESCC1=CC=c2[nH]nc(C)c2=C(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2/c1-15-7-11-18(21-16(2)23-24-20(21)14-8-15)6-4-3-5-17-9-12-19(22)13-10-17/h8-10,12-14,24H,3-7,11H2,1-2H3
InChIKeyQEGXNYCDBXFHKZ-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.94
Rot. Bonds5

About 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole

4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole (PubChem CID 91566482) has the molecular formula C21H25FN2 and a molecular weight of 324.44 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole
PubChem CID91566482
Molecular FormulaC21H25FN2
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole
SMILESCC1=CC=c2[nH]nc(C)c2=C(CCCCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2/c1-15-7-11-18(21-16(2)23-24-20(21)14-8-15)6-4-3-5-17-9-12-19(22)13-10-17/h8-10,12-14,24H,3-7,11H2,1-2H3
InChIKeyQEGXNYCDBXFHKZ-UHFFFAOYSA-N
XLogP3.94
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methylidene-3-(3,4,5-trifluorophenyl)-1H-pyridazine
CID 68274500
(4E)-4-ethylidene-3-(4-fluorophenyl)-5-methylidene-1H-pyrazole
CID 71190810
(1Z,3Z)-3-[2-(4-fluorophenyl)-2-(methylhydrazinylidene)ethyl]hexa-1,3,5-trien-1-amine
CID 89331468
4-(4-Fluorophenyl)-3-methyl-1,5-dihydrocyclohepta[c]pyrazole
CID 91159501
4-(1-Cyclohexylethyl)-3-(3-ethyl-4,5-difluorophenyl)-1,5-dihydrocyclohepta[c]pyrazole
CID 91468261
3-(4-fluorophenyl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
CID 118668764
(4R)-3-(3,4-difluorophenyl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
CID 118668782
3-(3,4-difluorophenyl)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazine
CID 118668785
1-phenyl-N-[(E)-1,1,1-trifluoroheptan-2-ylideneamino]ethenamine
CID 126546676
(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
CID 142047554
(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
CID 142904036
(E,1E)-1-[3-(3-fluorophenyl)-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-amine
CID 143488386

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole?
The IUPAC name of 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole (CID 91566482) is 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole.
What is the SMILES notation for 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole?
The canonical SMILES for 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole is CC1=CC=c2[nH]nc(C)c2=C(CCCCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole?
The InChIKey is QEGXNYCDBXFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2/c1-15-7-11-18(21-16(2)23-24-20(21)14-8-15)6-4-3-5-17-9-12-19(22)13-10-17/h8-10,12-14,24H,3-7,11H2,1-2H3.
What are the key properties of 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole?
4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole has a molecular weight of 324.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)butyl]-3,7-dimethyl-5,6-dihydro-1H-cycloocta[c]pyrazole is sourced from PubChem (CID 91566482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).