5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide

C26H24N6S — CID 162659808

IUPAC5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-n2cc(C3CC(c4ccc(N)cc4)=NN3C(N)=S)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H24N6S/c1-17-7-13-21(14-8-17)31-16-22(25(30-31)19-5-3-2-4-6-19)24-15-23(29-32(24)26(28)33)18-9-11-20(27)12-10-18/h2-14,16,24H,15,27H2,1H3,(H2,28,33)
InChIKeySDRFUGQZBJPAHE-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.82
Rot. Bonds4

About 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide

5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 162659808) has the molecular formula C26H24N6S and a molecular weight of 452.59 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
PubChem CID162659808
Molecular FormulaC26H24N6S
Molecular Weight452.59 g/mol
Exact Mass452.18
IUPAC Name5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-n2cc(C3CC(c4ccc(N)cc4)=NN3C(N)=S)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H24N6S/c1-17-7-13-21(14-8-17)31-16-22(25(30-31)19-5-3-2-4-6-19)24-15-23(29-32(24)26(28)33)18-9-11-20(27)12-10-18/h2-14,16,24H,15,27H2,1H3,(H2,28,33)
InChIKeySDRFUGQZBJPAHE-UHFFFAOYSA-N
XLogP4.82
TPSA85.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.82
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
5-(4-tert-butylphenyl)-4-{[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 5351093
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-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16187528
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
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (CID 162659808) is 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(-n2cc(C3CC(c4ccc(N)cc4)=NN3C(N)=S)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is SDRFUGQZBJPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6S/c1-17-7-13-21(14-8-17)31-16-22(25(30-31)19-5-3-2-4-6-19)24-15-23(29-32(24)26(28)33)18-9-11-20(27)12-10-18/h2-14,16,24H,15,27H2,1H3,(H2,28,33).
What are the key properties of 5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
5-(4-aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 452.59 g/mol, XLogP of 4.82, 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-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 162659808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).