2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide

C18H15ClN6S — CID 58540675

IUPAC2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide
SMILESCn1cc(-c2cc(-c3ncccc3Cl)cc3c(CC(N)=S)[nH]nc23)cn1
InChIInChI=1S/C18H15ClN6S/c1-25-9-11(8-22-25)12-5-10(17-14(19)3-2-4-21-17)6-13-15(7-16(20)26)23-24-18(12)13/h2-6,8-9H,7H2,1H3,(H2,20,26)(H,23,24)
InChIKeyJIZZCUBQBORCRG-UHFFFAOYSA-N
MW382.88 g/mol
LogP3.51
Rot. Bonds4

About 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide

2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide (PubChem CID 58540675) has the molecular formula C18H15ClN6S and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide
PubChem CID58540675
Molecular FormulaC18H15ClN6S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Name2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide
SMILESCn1cc(-c2cc(-c3ncccc3Cl)cc3c(CC(N)=S)[nH]nc23)cn1
InChIInChI=1S/C18H15ClN6S/c1-25-9-11(8-22-25)12-5-10(17-14(19)3-2-4-21-17)6-13-15(7-16(20)26)23-24-18(12)13/h2-6,8-9H,7H2,1H3,(H2,20,26)(H,23,24)
InChIKeyJIZZCUBQBORCRG-UHFFFAOYSA-N
XLogP3.51
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide?
The IUPAC name of 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide (CID 58540675) is 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide?
The canonical SMILES for 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide is Cn1cc(-c2cc(-c3ncccc3Cl)cc3c(CC(N)=S)[nH]nc23)cn1.
What is the InChIKey of 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide?
The InChIKey is JIZZCUBQBORCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S/c1-25-9-11(8-22-25)12-5-10(17-14(19)3-2-4-21-17)6-13-15(7-16(20)26)23-24-18(12)13/h2-6,8-9H,7H2,1H3,(H2,20,26)(H,23,24).
What are the key properties of 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide?
2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide has a molecular weight of 382.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2-pyridinyl)-7-(1-methylpyrazol-4-yl)-2H-indazol-3-yl]ethanethioamide is sourced from PubChem (CID 58540675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).