(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H19N3O3 — CID 120682869

IUPAC(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O3/c22-16(15-9-14(19-20-15)12-5-2-1-3-6-12)21-10-13-7-4-8-18(13,11-21)17(23)24/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,19,20)(H,23,24)/t13-,18+/m0/s1
InChIKeyAVASHJHQCAJMCB-SCLBCKFNSA-N
MW325.37 g/mol
LogP2.40
Rot. Bonds3

About (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682869) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682869
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H19N3O3/c22-16(15-9-14(19-20-15)12-5-2-1-3-6-12)21-10-13-7-4-8-18(13,11-21)17(23)24/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,19,20)(H,23,24)/t13-,18+/m0/s1
InChIKeyAVASHJHQCAJMCB-SCLBCKFNSA-N
XLogP2.40
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682869) is (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1cc(-c2ccccc2)n[nH]1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is AVASHJHQCAJMCB-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-16(15-9-14(19-20-15)12-5-2-1-3-6-12)21-10-13-7-4-8-18(13,11-21)17(23)24/h1-3,5-6,9,13H,4,7-8,10-11H2,(H,19,20)(H,23,24)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).