4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione

C22H31N3OS — CID 68511370

IUPAC4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione
SMILESCCC1=CC(c2[nH][nH]c(=S)c2-c2ccc(OC)c(N(CC)CC)c2)CCC1
InChIInChI=1S/C22H31N3OS/c1-5-15-9-8-10-17(13-15)21-20(22(27)24-23-21)16-11-12-19(26-4)18(14-16)25(6-2)7-3/h11-14,17H,5-10H2,1-4H3,(H2,23,24,27)
InChIKeyKPNZPEXGHCJEJZ-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.20
Rot. Bonds7

About 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione

4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione (PubChem CID 68511370) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione
PubChem CID68511370
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione
SMILESCCC1=CC(c2[nH][nH]c(=S)c2-c2ccc(OC)c(N(CC)CC)c2)CCC1
InChIInChI=1S/C22H31N3OS/c1-5-15-9-8-10-17(13-15)21-20(22(27)24-23-21)16-11-12-19(26-4)18(14-16)25(6-2)7-3/h11-14,17H,5-10H2,1-4H3,(H2,23,24,27)
InChIKeyKPNZPEXGHCJEJZ-UHFFFAOYSA-N
XLogP6.20
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione?
The IUPAC name of 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione (CID 68511370) is 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione is CCC1=CC(c2[nH][nH]c(=S)c2-c2ccc(OC)c(N(CC)CC)c2)CCC1.
What is the InChIKey of 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione?
The InChIKey is KPNZPEXGHCJEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-5-15-9-8-10-17(13-15)21-20(22(27)24-23-21)16-11-12-19(26-4)18(14-16)25(6-2)7-3/h11-14,17H,5-10H2,1-4H3,(H2,23,24,27).
What are the key properties of 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione?
4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione has a molecular weight of 385.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)-4-methoxyphenyl]-5-(3-ethylcyclohex-2-en-1-yl)-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 68511370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).