(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H20FN3O3 — CID 137339931

IUPAC(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2
InChIInChI=1S/C18H20FN3O3/c19-15-2-3-16(22-6-1-5-20-22)13(8-15)9-21-10-14-11-25-7-4-18(14,12-21)17(23)24/h1-3,5-6,8,14H,4,7,9-12H2,(H,23,24)/t14-,18+/m1/s1
InChIKeyQPPSKMCJYUYSHL-KDOFPFPSSA-N
MW345.37 g/mol
LogP1.93
Rot. Bonds4

About (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137339931) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137339931
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2
InChIInChI=1S/C18H20FN3O3/c19-15-2-3-16(22-6-1-5-20-22)13(8-15)9-21-10-14-11-25-7-4-18(14,12-21)17(23)24/h1-3,5-6,8,14H,4,7,9-12H2,(H,23,24)/t14-,18+/m1/s1
InChIKeyQPPSKMCJYUYSHL-KDOFPFPSSA-N
XLogP1.93
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(3aR,7aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336256
(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113021
4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-2,6-dimethylmorpholine
CID 156608964
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(3aS,7aS)-2-(5-fluoro-1H-indole-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628557
(3aR,7aR)-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343164
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340328

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137339931) is (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(O)[C@]12CCOC[C@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2.
What is the InChIKey of (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is QPPSKMCJYUYSHL-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-15-2-3-16(22-6-1-5-20-22)13(8-15)9-21-10-14-11-25-7-4-18(14,12-21)17(23)24/h1-3,5-6,8,14H,4,7,9-12H2,(H,23,24)/t14-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 345.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137339931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).