5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide

C25H22N6S — CID 162660921

IUPAC5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N6S/c26-19-13-11-17(12-14-19)22-15-23(31(28-22)25(27)32)21-16-30(20-9-5-2-6-10-20)29-24(21)18-7-3-1-4-8-18/h1-14,16,23H,15,26H2,(H2,27,32)
InChIKeyLFDJWZSFTURPAA-UHFFFAOYSA-N
MW438.56 g/mol
LogP4.52
Rot. Bonds4

About 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide

5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 162660921) has the molecular formula C25H22N6S and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID162660921
Molecular FormulaC25H22N6S
Molecular Weight438.56 g/mol
Exact Mass438.16
IUPAC Name5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H22N6S/c26-19-13-11-17(12-14-19)22-15-23(31(28-22)25(27)32)21-16-30(20-9-5-2-6-10-20)29-24(21)18-7-3-1-4-8-18/h1-14,16,23H,15,26H2,(H2,27,32)
InChIKeyLFDJWZSFTURPAA-UHFFFAOYSA-N
XLogP4.52
TPSA85.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]amino}-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6976140
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9583943
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6888818
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6893958
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16188374
N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methyl-1H-pyrazol-4-yl)ethanamine
CID 16192289
N-[(E)-[3-phenyl-1-(p-tolyl)pyrazol-4-yl]methyleneamino]pyridin-4-amine
CID 56930883
1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylthiourea
CID 118734029
[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
CID 6899059
5-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(pyridin-3-yl)-4,5-dihydropyrazole-1-carbothioamide (6b)
CID 122198594
N-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine
CID 1288098
3-methyl-N,1-diphenyl-4-pyrazolecarbothioamide
CID 2325502

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide (CID 162660921) is 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is LFDJWZSFTURPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6S/c26-19-13-11-17(12-14-19)22-15-23(31(28-22)25(27)32)21-16-30(20-9-5-2-6-10-20)29-24(21)18-7-3-1-4-8-18/h1-14,16,23H,15,26H2,(H2,27,32).
What are the key properties of 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide?
5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 438.56 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 162660921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).