(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide

C30H25N5S2 — CID 95277368

IUPAC(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C30H25N5S2/c1-21-12-14-22(15-13-21)29-26(19-34(33-29)25-10-6-3-7-11-25)28-18-27(23-16-17-37-20-23)32-35(28)30(36)31-24-8-4-2-5-9-24/h2-17,19-20,28H,18H2,1H3,(H,31,36)/t28-/m1/s1
InChIKeyXFYKIIKNUHPBBG-MUUNZHRXSA-N
MW519.70 g/mol
LogP7.46
Rot. Bonds5

About (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide

(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 95277368) has the molecular formula C30H25N5S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID95277368
Molecular FormulaC30H25N5S2
Molecular Weight519.70 g/mol
Exact Mass519.16
IUPAC Name(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C30H25N5S2/c1-21-12-14-22(15-13-21)29-26(19-34(33-29)25-10-6-3-7-11-25)28-18-27(23-16-17-37-20-23)32-35(28)30(36)31-24-8-4-2-5-9-24/h2-17,19-20,28H,18H2,1H3,(H,31,36)/t28-/m1/s1
InChIKeyXFYKIIKNUHPBBG-MUUNZHRXSA-N
XLogP7.46
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.70
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
1-[(3R)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99801614
1-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-2-(2-hydroxyethylamino)ethanone
CID 97352532
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
5-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 95637385
1-[(3S)-3-(3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 95277351
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
3-(3-fluorophenyl)-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide
CID 86820169
1-[(3S)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 97306133
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide (CID 95277368) is (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)cc1.
What is the InChIKey of (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XFYKIIKNUHPBBG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H25N5S2/c1-21-12-14-22(15-13-21)29-26(19-34(33-29)25-10-6-3-7-11-25)28-18-27(23-16-17-37-20-23)32-35(28)30(36)31-24-8-4-2-5-9-24/h2-17,19-20,28H,18H2,1H3,(H,31,36)/t28-/m1/s1.
What are the key properties of (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide?
(3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 519.70 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-phenyl-5-thiophen-3-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 95277368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).