(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C19H22N6O2 — CID 146115454

IUPAC(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(Cc3ccccc3)Cc3cn[nH]n3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C19H22N6O2/c1-12-8-16-17(13(2)27-12)22-23-18(16)19(26)25(11-15-9-20-24-21-15)10-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,23)(H,20,21,24)/t12-,13+/m1/s1
InChIKeyFTENRCXXYZZDQV-OLZOCXBDSA-N
MW366.43 g/mol
LogP2.39
Rot. Bonds5

About (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146115454) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146115454
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(Cc3ccccc3)Cc3cn[nH]n3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C19H22N6O2/c1-12-8-16-17(13(2)27-12)22-23-18(16)19(26)25(11-15-9-20-24-21-15)10-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,23)(H,20,21,24)/t12-,13+/m1/s1
InChIKeyFTENRCXXYZZDQV-OLZOCXBDSA-N
XLogP2.39
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,7R)-N-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146101797
(5R,7S)-N,5,7-trimethyl-N-(2-phenoxyethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115594
(5R,7S)-N-[(4-cyanophenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115625
(5R,7S)-N,5,7-trimethyl-N-(1,2-oxazol-3-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102658
(5R,7S)-N-(furan-3-ylmethyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102535
(5S,7R)-N-[(1-ethylpyrrol-2-yl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102982
(5R,7S)-N,N-di(cyclobutyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111255
(5S,7R)-N-[(3,4-dimethoxyphenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146104981
(5S,7R)-5,7-dimethyl-N-(2-methylpropyl)-N-propan-2-yl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115242
(5R,7S)-N-cycloheptyl-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115231
(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146105146
(5R,7S)-N-(4,4-dimethylcyclohexyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102997

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146115454) is (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)N(Cc3ccccc3)Cc3cn[nH]n3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is FTENRCXXYZZDQV-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-8-16-17(13(2)27-12)22-23-18(16)19(26)25(11-15-9-20-24-21-15)10-14-6-4-3-5-7-14/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,23)(H,20,21,24)/t12-,13+/m1/s1.
What are the key properties of (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146115454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).