(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C18H22FN3O3 — CID 146111205

IUPAC(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCOc1cccc(CCNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1F
InChIInChI=1S/C18H22FN3O3/c1-10-9-13-16(11(2)25-10)21-22-17(13)18(23)20-8-7-12-5-4-6-14(24-3)15(12)19/h4-6,10-11H,7-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyZUEJAGIPKLMSOQ-WDEREUQCSA-N
MW347.39 g/mol
LogP2.55
Rot. Bonds5

About (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111205) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111205
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCOc1cccc(CCNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1F
InChIInChI=1S/C18H22FN3O3/c1-10-9-13-16(11(2)25-10)21-22-17(13)18(23)20-8-7-12-5-4-6-14(24-3)15(12)19/h4-6,10-11H,7-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1
InChIKeyZUEJAGIPKLMSOQ-WDEREUQCSA-N
XLogP2.55
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,7R)-N-[2-(2-methoxyphenyl)-2-methylpropyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102549
(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146105146
(5S,7R)-N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146115235
[(5S,7R)-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazol-3-yl]-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 146102568
(5S,7R)-N-[(2-methoxy-4-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146105122
(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111463
(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)-5,7-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146102514
(5R,7S)-5,7-dimethyl-N-[(3,5,6-trimethylpyrazin-2-yl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154802631
(5R,7S)-N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111593
(5R,7S)-N-[(3,5-dimethyl-2-pyridinyl)methyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 154799295
(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 (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146111205) is (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is COc1cccc(CCNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1F.
What is the InChIKey of (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is ZUEJAGIPKLMSOQ-WDEREUQCSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-10-9-13-16(11(2)25-10)21-22-17(13)18(23)20-8-7-12-5-4-6-14(24-3)15(12)19/h4-6,10-11H,7-9H2,1-3H3,(H,20,23)(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[2-(2-fluoro-3-methoxyphenyl)ethyl]-5,7-dimethyl-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).