3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C17H19F3N4O2 — CID 56884719

IUPAC3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26)
InChIKeyQOTBTXOCDXWCNB-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.72
Rot. Bonds5

About 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 56884719) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID56884719
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26)
InChIKeyQOTBTXOCDXWCNB-UHFFFAOYSA-N
XLogP2.72
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 56884719) is 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is O=C(O)CCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is QOTBTXOCDXWCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26).
What are the key properties of 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 368.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 56884719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).