4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione

C22H23N3O2S — CID 3740975

IUPAC4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione
SMILESC=CCc1cccc(/C=N/C2C(=S)NN=C2c2cccc(OC(C)C)c2)c1O
InChIInChI=1S/C22H23N3O2S/c1-4-7-15-8-5-10-17(21(15)26)13-23-20-19(24-25-22(20)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,20,26H,1,7H2,2-3H3,(H,25,28)/b23-13+
InChIKeySQODMDVMQXCWCY-YDZHTSKRSA-N
MW393.51 g/mol
LogP4.03
Rot. Bonds7

About 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione

4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione (PubChem CID 3740975) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione.

Molecular Properties

Compound Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione
PubChem CID3740975
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione
SMILESC=CCc1cccc(/C=N/C2C(=S)NN=C2c2cccc(OC(C)C)c2)c1O
InChIInChI=1S/C22H23N3O2S/c1-4-7-15-8-5-10-17(21(15)26)13-23-20-19(24-25-22(20)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,20,26H,1,7H2,2-3H3,(H,25,28)/b23-13+
InChIKeySQODMDVMQXCWCY-YDZHTSKRSA-N
XLogP4.03
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione?
The IUPAC name of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione (CID 3740975) is 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione.
What is the SMILES notation for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione?
The canonical SMILES for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione is C=CCc1cccc(/C=N/C2C(=S)NN=C2c2cccc(OC(C)C)c2)c1O.
What is the InChIKey of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione?
The InChIKey is SQODMDVMQXCWCY-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-4-7-15-8-5-10-17(21(15)26)13-23-20-19(24-25-22(20)28)16-9-6-11-18(12-16)27-14(2)3/h4-6,8-14,20,26H,1,7H2,2-3H3,(H,25,28)/b23-13+.
What are the key properties of 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione?
4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione has a molecular weight of 393.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1,4-dihydropyrazole-5-thione is sourced from PubChem (CID 3740975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).