N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide

C22H16ClN7S — CID 56668781

IUPACN-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(Cl)cc3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-14-3-2-4-19(26-14)21-18(15-5-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-17-8-6-16(23)7-9-17/h2-13H,1H3,(H,27,31)
InChIKeyKBJYSRHSJYBKKN-UHFFFAOYSA-N
MW445.94 g/mol
LogP4.86
Rot. Bonds3

About N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide

N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (PubChem CID 56668781) has the molecular formula C22H16ClN7S and a molecular weight of 445.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
PubChem CID56668781
Molecular FormulaC22H16ClN7S
Molecular Weight445.94 g/mol
Exact Mass445.09
IUPAC NameN-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
SMILESCc1cccc(-c2nn(C(=S)Nc3ccc(Cl)cc3)cc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C22H16ClN7S/c1-14-3-2-4-19(26-14)21-18(15-5-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-17-8-6-16(23)7-9-17/h2-13H,1H3,(H,27,31)
InChIKeyKBJYSRHSJYBKKN-UHFFFAOYSA-N
XLogP4.86
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine
CID 71454279
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 21066087
4-[6-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329455
4-[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329463
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo(1,5-a)pyrimidin-5-amine
CID 6419789
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-chlorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70981589
(6R)-5-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720615
6-N-[(4-chlorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168268921
2-methyl-3-phenyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-amine
CID 1972658
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide (CID 56668781) is N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is Cc1cccc(-c2nn(C(=S)Nc3ccc(Cl)cc3)cc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
The InChIKey is KBJYSRHSJYBKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7S/c1-14-3-2-4-19(26-14)21-18(15-5-10-20-24-13-25-29(20)11-15)12-30(28-21)22(31)27-17-8-6-16(23)7-9-17/h2-13H,1H3,(H,27,31).
What are the key properties of N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide?
N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide has a molecular weight of 445.94 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide is sourced from PubChem (CID 56668781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).