4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole

C27H32N2OS — CID 146395911

IUPAC4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
SMILESCC(C)(CCc1cnn(-c2ccccc2)c1)CCC(C)(C)c1csc(-c2ccco2)c1
InChIInChI=1S/C27H32N2OS/c1-26(2,13-12-21-18-28-29(19-21)23-9-6-5-7-10-23)14-15-27(3,4)22-17-25(31-20-22)24-11-8-16-30-24/h5-11,16-20H,12-15H2,1-4H3
InChIKeyCRGBDBWMGHCEIJ-UHFFFAOYSA-N
MW432.63 g/mol
LogP7.91
Rot. Bonds9

About 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole

4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole (PubChem CID 146395911) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
PubChem CID146395911
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole
SMILESCC(C)(CCc1cnn(-c2ccccc2)c1)CCC(C)(C)c1csc(-c2ccco2)c1
InChIInChI=1S/C27H32N2OS/c1-26(2,13-12-21-18-28-29(19-21)23-9-6-5-7-10-23)14-15-27(3,4)22-17-25(31-20-22)24-11-8-16-30-24/h5-11,16-20H,12-15H2,1-4H3
InChIKeyCRGBDBWMGHCEIJ-UHFFFAOYSA-N
XLogP7.91
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-1-(2-thienyl)-2-propen-1-one
CID 5739268
(E)-1-(2,5-dimethoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 137633154
1-[(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 166675777
N-{(1Z)-3-[(furan-2-ylmethyl)amino]-3-oxo-1-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl}benzamide
CID 5733807
(z)-5-Fluoro-2-{[1-phenyl-3-(thiophen-2-yl)-1h-pyrazol-4-yl]methylene}benzofuran-3(2h)-one
CID 129766900
1-(5-(furan-2-yl)-1'-phenyl-3'-(thiophen-2-yl)-3,4-dihydro-1'H,2H-[3,4'-bipyrazol]-2-yl)-2-methoxy-2-phenylethanone
CID 16331330
(Z)-1-(4-methoxyphenyl)-3-(1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 18558834
(3-Propan-2-ylphenyl) 1-phenyl-3-thiophen-3-ylpyrazole-4-carboxylate
CID 76313309
(4-Phenylphenyl) 1-phenyl-3-thiophen-3-ylpyrazole-4-carboxylate
CID 76331410
4-[2-Fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
CID 70096558
4-(2-methylprop-1-enyl)-3-[5-[(E)-2-methyl-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enyl]thiophen-2-yl]-1-phenylpyrazole
CID 132204472
1-ethyl-4-phenyl-3-(trifluoromethyl)pyrazole;1-[2-(furan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810247

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole?
The IUPAC name of 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole (CID 146395911) is 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole?
The canonical SMILES for 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole is CC(C)(CCc1cnn(-c2ccccc2)c1)CCC(C)(C)c1csc(-c2ccco2)c1.
What is the InChIKey of 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole?
The InChIKey is CRGBDBWMGHCEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-26(2,13-12-21-18-28-29(19-21)23-9-6-5-7-10-23)14-15-27(3,4)22-17-25(31-20-22)24-11-8-16-30-24/h5-11,16-20H,12-15H2,1-4H3.
What are the key properties of 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole?
4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole has a molecular weight of 432.63 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(furan-2-yl)thiophen-3-yl]-3,3,6-trimethylheptyl]-1-phenylpyrazole is sourced from PubChem (CID 146395911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).