(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H23N3O4 — CID 120628045

IUPAC(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1=NN(c2ccc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2)CC1
InChIInChI=1S/C19H23N3O4/c1-13-6-8-22(20-13)16-4-2-14(3-5-16)17(23)21-10-15-11-26-9-7-19(15,12-21)18(24)25/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyUFRDQJXSMCGBKR-HNAYVOBHSA-N
MW357.41 g/mol
LogP1.84
Rot. Bonds3

About (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628045) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628045
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC1=NN(c2ccc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2)CC1
InChIInChI=1S/C19H23N3O4/c1-13-6-8-22(20-13)16-4-2-14(3-5-16)17(23)21-10-15-11-26-9-7-19(15,12-21)18(24)25/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,19+/m0/s1
InChIKeyUFRDQJXSMCGBKR-HNAYVOBHSA-N
XLogP1.84
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(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-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628965
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628589
(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-(3-cyclopentyloxy-4-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628863
(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
(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628045) is (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC1=NN(c2ccc(C(=O)N3C[C@H]4COCC[C@@]4(C(=O)O)C3)cc2)CC1.
What is the InChIKey of (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is UFRDQJXSMCGBKR-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13-6-8-22(20-13)16-4-2-14(3-5-16)17(23)21-10-15-11-26-9-7-19(15,12-21)18(24)25/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).