3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide

C15H13ClN4S — CID 71821305

IUPAC3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4S/c16-12-5-3-10(4-6-12)14-8-13(19-20(14)15(17)21)11-2-1-7-18-9-11/h1-7,9,14H,8H2,(H2,17,21)
InChIKeyRCTWIMKASMRFDX-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.13
Rot. Bonds2

About 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide

3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 71821305) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID71821305
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccnc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4S/c16-12-5-3-10(4-6-12)14-8-13(19-20(14)15(17)21)11-2-1-7-18-9-11/h1-7,9,14H,8H2,(H2,17,21)
InChIKeyRCTWIMKASMRFDX-UHFFFAOYSA-N
XLogP3.13
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide (CID 71821305) is 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccnc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is RCTWIMKASMRFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-12-5-3-10(4-6-12)14-8-13(19-20(14)15(17)21)11-2-1-7-18-9-11/h1-7,9,14H,8H2,(H2,17,21).
What are the key properties of 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 316.82 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 71821305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).