(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole

C22H22N2S — CID 12532298

IUPAC(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole
SMILESCCCn1nc(-c2ccccc2)c2c1/C(=C/c1ccccc1)CSC2
InChIInChI=1S/C22H22N2S/c1-2-13-24-22-19(14-17-9-5-3-6-10-17)15-25-16-20(22)21(23-24)18-11-7-4-8-12-18/h3-12,14H,2,13,15-16H2,1H3/b19-14+
InChIKeyMQZVCGZQIZPWSW-XMHGGMMESA-N
MW346.50 g/mol
LogP5.75
Rot. Bonds4

About (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole

(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole (PubChem CID 12532298) has the molecular formula C22H22N2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole.

Molecular Properties

Compound Name(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole
PubChem CID12532298
Molecular FormulaC22H22N2S
Molecular Weight346.50 g/mol
Exact Mass346.15
IUPAC Name(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole
SMILESCCCn1nc(-c2ccccc2)c2c1/C(=C/c1ccccc1)CSC2
InChIInChI=1S/C22H22N2S/c1-2-13-24-22-19(14-17-9-5-3-6-10-17)15-25-16-20(22)21(23-24)18-11-7-4-8-12-18/h3-12,14H,2,13,15-16H2,1H3/b19-14+
InChIKeyMQZVCGZQIZPWSW-XMHGGMMESA-N
XLogP5.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Difenzoquat
CID 39425
[[6-(3,4,5-triphenyl-1H-pyrazol-1-yl) hexyl]thio]acetic acid
CID 15725743
3-(4-fluorophenyl)-5-methyl-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 44383830
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(phenylmethyl)-,hydrochloride
CID 45263015
Dazidamine
CID 205962
5-chloro-1-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-3-phenyl-1H-pyrazole
CID 3697763
1-benzyl-3-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;methanesulfonic acid
CID 44383887
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-1-(phenylmethyl)-
CID 44385342
1-Benzyl-4-(3-methyl-5-phenyl-pyrazol-1-yl)-piperidine
CID 44459452
3-(4-fluorophenyl)-5-methyl-1-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263098
1h-Pyrazolo[4,3-c]pyridine,5-cyclopentyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(phenylmethyl)-,hydrochloride
CID 45263110
1-benzyl-5-butyl-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 45263126

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The IUPAC name of (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole (CID 12532298) is (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole.
What is the SMILES notation for (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The canonical SMILES for (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole is CCCn1nc(-c2ccccc2)c2c1/C(=C/c1ccccc1)CSC2.
What is the InChIKey of (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
The InChIKey is MQZVCGZQIZPWSW-XMHGGMMESA-N. The full InChI is InChI=1S/C22H22N2S/c1-2-13-24-22-19(14-17-9-5-3-6-10-17)15-25-16-20(22)21(23-24)18-11-7-4-8-12-18/h3-12,14H,2,13,15-16H2,1H3/b19-14+.
What are the key properties of (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole?
(7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole has a molecular weight of 346.50 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-benzylidene-3-phenyl-1-propyl-4H-thiopyrano[3,4-d]pyrazole is sourced from PubChem (CID 12532298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).