N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C17H13ClN4OS — CID 46271902

IUPACN-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cccnc2Cl)c2c1-c1ccccc1SC2
InChIInChI=1S/C17H13ClN4OS/c1-22-15-10-5-2-3-7-13(10)24-9-11(15)14(21-22)17(23)20-12-6-4-8-19-16(12)18/h2-8H,9H2,1H3,(H,20,23)
InChIKeyFPINGBAPRHTTFM-UHFFFAOYSA-N
MW356.84 g/mol
LogP3.99
Rot. Bonds2

About N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 46271902) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID46271902
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC NameN-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2cccnc2Cl)c2c1-c1ccccc1SC2
InChIInChI=1S/C17H13ClN4OS/c1-22-15-10-5-2-3-7-13(10)24-9-11(15)14(21-22)17(23)20-12-6-4-8-19-16(12)18/h2-8H,9H2,1H3,(H,20,23)
InChIKeyFPINGBAPRHTTFM-UHFFFAOYSA-N
XLogP3.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 46271902) is N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2cccnc2Cl)c2c1-c1ccccc1SC2.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is FPINGBAPRHTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-22-15-10-5-2-3-7-13(10)24-9-11(15)14(21-22)17(23)20-12-6-4-8-19-16(12)18/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 356.84 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 46271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).