(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

C19H25N3O4S — CID 146093487

IUPAC(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2CS(C)(=O)=O)[C@H](C)O1
InChIInChI=1S/C19H25N3O4S/c1-12-9-16-17(13(2)26-12)21-22(3)18(16)19(23)20-10-14-7-5-6-8-15(14)11-27(4,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyGNFDDEGFUHEAFY-OLZOCXBDSA-N
MW391.49 g/mol
LogP1.92
Rot. Bonds5

About (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (PubChem CID 146093487) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
PubChem CID146093487
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2CS(C)(=O)=O)[C@H](C)O1
InChIInChI=1S/C19H25N3O4S/c1-12-9-16-17(13(2)26-12)21-22(3)18(16)19(23)20-10-14-7-5-6-8-15(14)11-27(4,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)/t12-,13+/m1/s1
InChIKeyGNFDDEGFUHEAFY-OLZOCXBDSA-N
XLogP1.92
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-N-[(4-cyclopropyl-2-fluorophenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093400
(5R,7S)-N-[(2-fluoro-5-methoxyphenyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093329
(5R,7S)-2,5,7-trimethyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 167934608
(5R,7S)-N-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093381
(5R,7S)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093458
(5R,7S)-N-[(5-cyano-3-pyridinyl)methyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100517
(5R,7S)-2,5,7-trimethyl-N-(3-methylcyclobutyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 154794803
(5S,7R)-2-ethyl-5,7-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100267
(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093679
(5R,7S)-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146100480
(5S,7R)-2-(2-methoxyethyl)-5,7-dimethyl-N-[(4-methyl-1,2-oxazol-3-yl)methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093834
(5R,7S)-N-[(6-chloroimidazo[1,2-a]pyridin-3-yl)methyl]-N,2,5,7-tetramethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
CID 146093479

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (CID 146093487) is (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is C[C@@H]1Cc2c(nn(C)c2C(=O)NCc2ccccc2CS(C)(=O)=O)[C@H](C)O1.
What is the InChIKey of (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The InChIKey is GNFDDEGFUHEAFY-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-12-9-16-17(13(2)26-12)21-22(3)18(16)19(23)20-10-14-7-5-6-8-15(14)11-27(4,24)25/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
(5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2,5,7-trimethyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 146093487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).