(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C19H23N5O2 — CID 146101193

IUPAC(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(CCC#N)Cc3cccnc3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C19H23N5O2/c1-13-10-16-17(22-23(3)18(16)14(2)26-13)19(25)24(9-5-7-20)12-15-6-4-8-21-11-15/h4,6,8,11,13-14H,5,9-10,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyQUGXFLSBESJDOS-KGLIPLIRSA-N
MW353.43 g/mol
LogP2.39
Rot. Bonds5

About (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146101193) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146101193
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(CCC#N)Cc3cccnc3)nn(C)c2[C@H](C)O1
InChIInChI=1S/C19H23N5O2/c1-13-10-16-17(22-23(3)18(16)14(2)26-13)19(25)24(9-5-7-20)12-15-6-4-8-21-11-15/h4,6,8,11,13-14H,5,9-10,12H2,1-3H3/t13-,14+/m1/s1
InChIKeyQUGXFLSBESJDOS-KGLIPLIRSA-N
XLogP2.39
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5R,7S)-N-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146110836
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[(5R,7S)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
CID 146101131
(5S,7R)-N-(2-methoxyethyl)-1,5,7-trimethyl-N-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 167878216
(5S,7R)-N-[(5-methoxy-3-pyridinyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146111176
N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60589686
N-(2-cyanoethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 60609850
(5R)-N-(2-cyanoethyl)-5-phenyl-N-(pyridin-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 95307040
N-(2-cyanoethyl)-6-fluoro-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 115496717
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
N-(2-cyanoethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 79382834
3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 61183826
2-bromo-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 103752639

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146101193) is (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)N(CCC#N)Cc3cccnc3)nn(C)c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is QUGXFLSBESJDOS-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-13-10-16-17(22-23(3)18(16)14(2)26-13)19(25)24(9-5-7-20)12-15-6-4-8-21-11-15/h4,6,8,11,13-14H,5,9-10,12H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-(2-cyanoethyl)-1,5,7-trimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).