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

C25H21ClN6S — CID 162646525

IUPAC5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H21ClN6S/c26-18-8-12-20(13-9-18)31-15-21(24(30-31)17-4-2-1-3-5-17)23-14-22(29-32(23)25(28)33)16-6-10-19(27)11-7-16/h1-13,15,23H,14,27H2,(H2,28,33)
InChIKeySJBWBYGMAWQLAH-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.17
Rot. Bonds4

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

5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 162646525) has the molecular formula C25H21ClN6S and a molecular weight of 473.01 g/mol. Its IUPAC name is 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
PubChem CID162646525
Molecular FormulaC25H21ClN6S
Molecular Weight473.01 g/mol
Exact Mass472.12
IUPAC Name5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H21ClN6S/c26-18-8-12-20(13-9-18)31-15-21(24(30-31)17-4-2-1-3-5-17)23-14-22(29-32(23)25(28)33)16-6-10-19(27)11-7-16/h1-13,15,23H,14,27H2,(H2,28,33)
InChIKeySJBWBYGMAWQLAH-UHFFFAOYSA-N
XLogP5.17
TPSA85.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.17
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide (CID 162646525) is 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(N)cc2)CC1c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is SJBWBYGMAWQLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6S/c26-18-8-12-20(13-9-18)31-15-21(24(30-31)17-4-2-1-3-5-17)23-14-22(29-32(23)25(28)33)16-6-10-19(27)11-7-16/h1-13,15,23H,14,27H2,(H2,28,33).
What are the key properties of 5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide?
5-(4-aminophenyl)-3-[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 473.01 g/mol, XLogP of 5.17, 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-chlorophenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 162646525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).