(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C14H17F3N4O3 — CID 133127457

IUPAC(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)[nH]n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H17F3N4O3/c1-20-3-2-8-5-21(7-13(8,6-20)12(23)24)11(22)9-4-10(19-18-9)14(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,19)(H,23,24)/t8-,13-/m1/s1
InChIKeyHBJZFYAKTZSBJR-AMIZOPFISA-N
MW346.31 g/mol
LogP0.91
Rot. Bonds2

About (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 133127457) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID133127457
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)[nH]n3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C14H17F3N4O3/c1-20-3-2-8-5-21(7-13(8,6-20)12(23)24)11(22)9-4-10(19-18-9)14(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,19)(H,23,24)/t8-,13-/m1/s1
InChIKeyHBJZFYAKTZSBJR-AMIZOPFISA-N
XLogP0.91
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 133127457) is (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@@H]2CN(C(=O)c3cc(C(F)(F)F)[nH]n3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is HBJZFYAKTZSBJR-AMIZOPFISA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-20-3-2-8-5-21(7-13(8,6-20)12(23)24)11(22)9-4-10(19-18-9)14(15,16)17/h4,8H,2-3,5-7H2,1H3,(H,18,19)(H,23,24)/t8-,13-/m1/s1.
What are the key properties of (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methyl-2-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 133127457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).