N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide

C16H19N3O2S — CID 71808473

IUPACN-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1nn(C)c2c1COCC2
InChIInChI=1S/C16H19N3O2S/c1-19-14-7-8-21-10-12(14)13(18-19)9-17-16(20)11-5-3-4-6-15(11)22-2/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyARFBUFSEGZJZEG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.14
Rot. Bonds4

About N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide

N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide (PubChem CID 71808473) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide
PubChem CID71808473
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NCc1nn(C)c2c1COCC2
InChIInChI=1S/C16H19N3O2S/c1-19-14-7-8-21-10-12(14)13(18-19)9-17-16(20)11-5-3-4-6-15(11)22-2/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyARFBUFSEGZJZEG-UHFFFAOYSA-N
XLogP2.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide (CID 71808473) is N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NCc1nn(C)c2c1COCC2.
What is the InChIKey of N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide?
The InChIKey is ARFBUFSEGZJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-19-14-7-8-21-10-12(14)13(18-19)9-17-16(20)11-5-3-4-6-15(11)22-2/h3-6H,7-10H2,1-2H3,(H,17,20).
What are the key properties of N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide?
N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide has a molecular weight of 317.41 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 71808473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).