5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C26H26N4O2S — CID 135957044

IUPAC5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESOc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C26H26N4O2S/c31-25-9-5-4-8-22(25)23-18-24(30(28-23)26(33)27-20-6-2-1-3-7-20)19-10-12-21(13-11-19)29-14-16-32-17-15-29/h1-13,24,31H,14-18H2,(H,27,33)
InChIKeyMIBCWCWMMIUCQK-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.78
Rot. Bonds4

About 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 135957044) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID135957044
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESOc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(N3CCOCC3)cc2)C1
InChIInChI=1S/C26H26N4O2S/c31-25-9-5-4-8-22(25)23-18-24(30(28-23)26(33)27-20-6-2-1-3-7-20)19-10-12-21(13-11-19)29-14-16-32-17-15-29/h1-13,24,31H,14-18H2,(H,27,33)
InChIKeyMIBCWCWMMIUCQK-UHFFFAOYSA-N
XLogP4.78
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
N-phenylmorpholine-4-carbothioamide
CID 139054920
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 135957044) is 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc(N3CCOCC3)cc2)C1.
What is the InChIKey of 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MIBCWCWMMIUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c31-25-9-5-4-8-22(25)23-18-24(30(28-23)26(33)27-20-6-2-1-3-7-20)19-10-12-21(13-11-19)29-14-16-32-17-15-29/h1-13,24,31H,14-18H2,(H,27,33).
What are the key properties of 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 458.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyphenyl)-3-(4-morpholin-4-ylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 135957044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).