(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C23H24N4O2 — CID 122045162

IUPAC(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2
InChIInChI=1S/C23H24N4O2/c28-22(29)23-10-4-5-19(23)15-26(16-23)13-18-14-27(20-6-2-1-3-7-20)25-21(18)17-8-11-24-12-9-17/h1-3,6-9,11-12,14,19H,4-5,10,13,15-16H2,(H,28,29)/t19-,23+/m0/s1
InChIKeyOVLNOBVRZLMAOP-WMZHIEFXSA-N
MW388.47 g/mol
LogP3.62
Rot. Bonds5

About (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045162) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045162
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2
InChIInChI=1S/C23H24N4O2/c28-22(29)23-10-4-5-19(23)15-26(16-23)13-18-14-27(20-6-2-1-3-7-20)25-21(18)17-8-11-24-12-9-17/h1-3,6-9,11-12,14,19H,4-5,10,13,15-16H2,(H,28,29)/t19-,23+/m0/s1
InChIKeyOVLNOBVRZLMAOP-WMZHIEFXSA-N
XLogP3.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(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
(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164695792
(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 167876285
3,3-dimethyl-1-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]piperidin-4-amine
CID 120782167
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
2-oxo-1'-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]spiro[1H-indole-3,4'-pyrrolidine]-3'-carbonitrile
CID 166195513
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3S)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163078
(3aS,6aR)-2-[(3-methyl-1-phenylpyrazol-4-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089226
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxo-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]acetamide
CID 100610825
(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045162) is (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2.
What is the InChIKey of (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OVLNOBVRZLMAOP-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(29)23-10-4-5-19(23)15-26(16-23)13-18-14-27(20-6-2-1-3-7-20)25-21(18)17-8-11-24-12-9-17/h1-3,6-9,11-12,14,19H,4-5,10,13,15-16H2,(H,28,29)/t19-,23+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).