(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C19H21N3O4 — CID 120628965

IUPAC(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccc(Cn2cccn2)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O4/c23-17(15-4-2-14(3-5-15)10-22-8-1-7-20-22)21-11-16-12-26-9-6-19(16,13-21)18(24)25/h1-5,7-8,16H,6,9-13H2,(H,24,25)/t16-,19+/m0/s1
InChIKeyWHVLABKDRSSDOC-QFBILLFUSA-N
MW355.39 g/mol
LogP1.49
Rot. Bonds4

About (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628965) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628965
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccc(Cn2cccn2)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H21N3O4/c23-17(15-4-2-14(3-5-15)10-22-8-1-7-20-22)21-11-16-12-26-9-6-19(16,13-21)18(24)25/h1-5,7-8,16H,6,9-13H2,(H,24,25)/t16-,19+/m0/s1
InChIKeyWHVLABKDRSSDOC-QFBILLFUSA-N
XLogP1.49
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.49
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-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3S,4S)-3,4-dimethyl-1-[4-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 154843214
(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
4-hydroxy-1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidine-4-carboxylic acid
CID 119250921
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(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
4-[4-(pyrazol-1-ylmethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216021
(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628965) is (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1ccc(Cn2cccn2)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is WHVLABKDRSSDOC-QFBILLFUSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-17(15-4-2-14(3-5-15)10-22-8-1-7-20-22)21-11-16-12-26-9-6-19(16,13-21)18(24)25/h1-5,7-8,16H,6,9-13H2,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).