(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C21H30N4O3 — CID 146115299

IUPAC(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)Cc3cccc(OCCN(C)C)c3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C21H30N4O3/c1-14-11-18-19(15(2)28-14)22-23-20(18)21(26)25(5)13-16-7-6-8-17(12-16)27-10-9-24(3)4/h6-8,12,14-15H,9-11,13H2,1-5H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFLLGXKIRMUBAOQ-CABCVRRESA-N
MW386.50 g/mol
LogP2.64
Rot. Bonds7

About (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146115299) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146115299
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)N(C)Cc3cccc(OCCN(C)C)c3)n[nH]c2[C@H](C)O1
InChIInChI=1S/C21H30N4O3/c1-14-11-18-19(15(2)28-14)22-23-20(18)21(26)25(5)13-16-7-6-8-17(12-16)27-10-9-24(3)4/h6-8,12,14-15H,9-11,13H2,1-5H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyFLLGXKIRMUBAOQ-CABCVRRESA-N
XLogP2.64
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[2-(4-chlorophenoxy)ethyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115593
(5S,7R)-N-[(3,4-dimethoxyphenyl)methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146104981
(5R,7S)-N-(furan-3-ylmethyl)-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102535
(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,5,7-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115395
(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-benzyl-5,7-dimethyl-N-(2H-triazol-4-ylmethyl)-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115454
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[3-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 146101470
(5S,7R)-N-[(5-methoxy-3-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111360
(5R,7S)-N,N-di(cyclobutyl)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111255

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146115299) is (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)N(C)Cc3cccc(OCCN(C)C)c3)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is FLLGXKIRMUBAOQ-CABCVRRESA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14-11-18-19(15(2)28-14)22-23-20(18)21(26)25(5)13-16-7-6-8-17(12-16)27-10-9-24(3)4/h6-8,12,14-15H,9-11,13H2,1-5H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N,5,7-trimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146115299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).