2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid

C18H17F3N4O2 — CID 66859245

IUPAC2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27)
InChIKeyWVGJYGVOZCSEPS-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.96
Rot. Bonds4

About 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid

2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66859245) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
PubChem CID66859245
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O
InChIInChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27)
InChIKeyWVGJYGVOZCSEPS-UHFFFAOYSA-N
XLogP3.96
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776201
(E)-3-[1-ethyl-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
CID 44577780
7-(1,5-dimethyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4774543
1,4,6-trimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridine
CID 4209966
7-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776266
3-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]propanoic acid;hydrochloride
CID 6603642
6-[(E)-2-phenylethenyl]-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 71601064
3-[[1-Methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid
CID 137662081
5-(1-Ethyl-3-methyl-4-pyrazolyl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxylic acid
CID 3245944
2-[6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-pyrazolo[3,4-d]pyrimidin-1-yl]-1-pyridin-2-yl-ethanone
CID 85468911
US9981944, Example 124
CID 122478542
US9981944, Example 135
CID 122478709

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid (CID 66859245) is 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21)C(=O)O.
What is the InChIKey of 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is WVGJYGVOZCSEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-4-11(17(26)27)8-14-10(2)23-24(3)16(14)25-6-5-12-7-13(18(19,20)21)9-22-15(12)25/h5-9H,4H2,1-3H3,(H,26,27).
What are the key properties of 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid?
2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 378.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66859245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).