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

C21H27N3O2S — CID 86264434

IUPACN-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCc1nn(C2CCCC2)c2c1COCC2
InChIInChI=1S/C21H27N3O2S/c25-21(11-13-27-17-8-2-1-3-9-17)22-14-19-18-15-26-12-10-20(18)24(23-19)16-6-4-5-7-16/h1-3,8-9,16H,4-7,10-15H2,(H,22,25)
InChIKeyJPRGWKOZOYNRFF-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.87
Rot. Bonds7

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

N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide (PubChem CID 86264434) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide
PubChem CID86264434
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCc1nn(C2CCCC2)c2c1COCC2
InChIInChI=1S/C21H27N3O2S/c25-21(11-13-27-17-8-2-1-3-9-17)22-14-19-18-15-26-12-10-20(18)24(23-19)16-6-4-5-7-16/h1-3,8-9,16H,4-7,10-15H2,(H,22,25)
InChIKeyJPRGWKOZOYNRFF-UHFFFAOYSA-N
XLogP3.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide (CID 86264434) is N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCc1nn(C2CCCC2)c2c1COCC2.
What is the InChIKey of N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide?
The InChIKey is JPRGWKOZOYNRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c25-21(11-13-27-17-8-2-1-3-9-17)22-14-19-18-15-26-12-10-20(18)24(23-19)16-6-4-5-7-16/h1-3,8-9,16H,4-7,10-15H2,(H,22,25).
What are the key properties of N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide?
N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide has a molecular weight of 385.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopentyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86264434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).