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

C24H19ClN6S — CID 122198595

IUPAC3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32)
InChIKeyMYVPQIYVFJMTAJ-UHFFFAOYSA-N
MW458.98 g/mol
LogP4.98
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 122198595) has the molecular formula C24H19ClN6S and a molecular weight of 458.98 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID122198595
Molecular FormulaC24H19ClN6S
Molecular Weight458.98 g/mol
Exact Mass458.11
IUPAC Name3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32)
InChIKeyMYVPQIYVFJMTAJ-UHFFFAOYSA-N
XLogP4.98
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (CID 122198595) is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccnc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MYVPQIYVFJMTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6S/c25-18-10-8-16(9-11-18)23-20(15-30(29-23)19-6-2-1-3-7-19)22-13-21(28-31(22)24(26)32)17-5-4-12-27-14-17/h1-12,14-15,22H,13H2,(H2,26,32).
What are the key properties of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 458.98 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 122198595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).