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

C19H18F3N3O3 — CID 120681982

IUPAC(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)15-14(9-23-25(15)13-6-2-1-3-7-13)16(26)24-10-12-5-4-8-18(12,11-24)17(27)28/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,27,28)/t12-,18+/m0/s1
InChIKeyPZPMXMZGAAQGDS-KPZWWZAWSA-N
MW393.37 g/mol
LogP3.22
Rot. Bonds3

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

(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681982) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681982
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)15-14(9-23-25(15)13-6-2-1-3-7-13)16(26)24-10-12-5-4-8-18(12,11-24)17(27)28/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,27,28)/t12-,18+/m0/s1
InChIKeyPZPMXMZGAAQGDS-KPZWWZAWSA-N
XLogP3.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683655
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683199
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683220
(3aS,6aR)-2-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682086
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681982) is (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is PZPMXMZGAAQGDS-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)15-14(9-23-25(15)13-6-2-1-3-7-13)16(26)24-10-12-5-4-8-18(12,11-24)17(27)28/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,27,28)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).