4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole

C25H21ClN2S — CID 70253463

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole
SMILESC=C(C)c1ccc(-c2nn(-c3ccc(C)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2S/c1-17(2)19-6-8-20(9-7-19)25-24(29-23-14-10-21(26)11-15-23)16-28(27-25)22-12-4-18(3)5-13-22/h4-16H,1H2,2-3H3
InChIKeyHAKCPZFOARIXKD-UHFFFAOYSA-N
MW416.98 g/mol
LogP7.69
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole

4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole (PubChem CID 70253463) has the molecular formula C25H21ClN2S and a molecular weight of 416.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole
PubChem CID70253463
Molecular FormulaC25H21ClN2S
Molecular Weight416.98 g/mol
Exact Mass416.11
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole
SMILESC=C(C)c1ccc(-c2nn(-c3ccc(C)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2S/c1-17(2)19-6-8-20(9-7-19)25-24(29-23-14-10-21(26)11-15-23)16-28(27-25)22-12-4-18(3)5-13-22/h4-16H,1H2,2-3H3
InChIKeyHAKCPZFOARIXKD-UHFFFAOYSA-N
XLogP7.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.98
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]propan-1-one
CID 58302259
[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanol
CID 3820549
2-[5-[4-[4-(4-chlorophenyl)sulfanyl-1-phenylpyrazol-3-yl]phenyl]pyrazin-2-yl]propan-2-ol
CID 44593962
3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine
CID 44595951
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
1-[1-(4-chlorophenyl)-4-(4-methylbenzoyl)pyrazol-3-yl]ethanone
CID 902113
3-[4-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,4-oxadiazole
CID 44593960
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 20542746
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950
2-[5-[4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)pyrazol-3-yl]pyrazin-2-yl]propan-2-ol
CID 58302348
1-[5-[4-(4-iodophenyl)sulfanyl-1-(4-methylphenyl)pyrazol-3-yl]pyrazin-2-yl]ethanol
CID 70249052
1-(4-chlorophenyl)-4-methyl-3-phenylpyrazole
CID 683196

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole (CID 70253463) is 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole is C=C(C)c1ccc(-c2nn(-c3ccc(C)cc3)cc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole?
The InChIKey is HAKCPZFOARIXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2S/c1-17(2)19-6-8-20(9-7-19)25-24(29-23-14-10-21(26)11-15-23)16-28(27-25)22-12-4-18(3)5-13-22/h4-16H,1H2,2-3H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole?
4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole has a molecular weight of 416.98 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-prop-1-en-2-ylphenyl)pyrazole is sourced from PubChem (CID 70253463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).