(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C20H23N3O5 — CID 120626925

IUPAC(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2C)cc1
InChIInChI=1S/C20H23N3O5/c1-13-9-17(21-23(13)15-3-5-16(27-2)6-4-15)18(24)22-10-14-11-28-8-7-20(14,12-22)19(25)26/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyURFFOKACANEBPC-VBKZILBWSA-N
MW385.42 g/mol
LogP1.75
Rot. Bonds4

About (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626925) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626925
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2C)cc1
InChIInChI=1S/C20H23N3O5/c1-13-9-17(21-23(13)15-3-5-16(27-2)6-4-15)18(24)22-10-14-11-28-8-7-20(14,12-22)19(25)26/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyURFFOKACANEBPC-VBKZILBWSA-N
XLogP1.75
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-(2-cyclopropyl-6-methoxyquinoline-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627206
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(1-propan-2-ylpyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627271
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717
4-[[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542009
[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 110373058
1-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 120512556

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626925) is (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1ccc(-n2nc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2C)cc1.
What is the InChIKey of (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is URFFOKACANEBPC-VBKZILBWSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-9-17(21-23(13)15-3-5-16(27-2)6-4-15)18(24)22-10-14-11-28-8-7-20(14,12-22)19(25)26/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).