N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide

C17H21N3O2S — CID 90615201

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C17H21N3O2S/c1-2-23-16-6-4-3-5-14(16)17(21)18-8-9-20-15-7-10-22-12-13(15)11-19-20/h3-6,11H,2,7-10,12H2,1H3,(H,18,21)
InChIKeyMBECXSJARDUZDH-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.50
Rot. Bonds6

About N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide (PubChem CID 90615201) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide
PubChem CID90615201
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide
SMILESCCSc1ccccc1C(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C17H21N3O2S/c1-2-23-16-6-4-3-5-14(16)17(21)18-8-9-20-15-7-10-22-12-13(15)11-19-20/h3-6,11H,2,7-10,12H2,1H3,(H,18,21)
InChIKeyMBECXSJARDUZDH-UHFFFAOYSA-N
XLogP2.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-4-propylbenzamide
CID 90615148
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
CID 90615401
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-phenylurea
CID 90615402
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 90615127
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-(2-ethoxyphenyl)urea
CID 90615426
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 90615113
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90615276
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 90615189
2-chloro-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90613758
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]pent-4-enamide
CID 90615084
1-[(4-chlorophenyl)methyl]-3-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]urea
CID 90615429
2-ethylsulfanyl-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16904586

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide (CID 90615201) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide is CCSc1ccccc1C(=O)NCCn1ncc2c1CCOC2.
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide?
The InChIKey is MBECXSJARDUZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-23-16-6-4-3-5-14(16)17(21)18-8-9-20-15-7-10-22-12-13(15)11-19-20/h3-6,11H,2,7-10,12H2,1H3,(H,18,21).
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 90615201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).