3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid

C16H16N4O2 — CID 66859874

IUPAC3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(C)c3cccnc32)c1C=CC(=O)O
InChIInChI=1S/C16H16N4O2/c1-10-9-20(15-12(10)5-4-8-17-15)16-13(6-7-14(21)22)11(2)18-19(16)3/h4-9H,1-3H3,(H,21,22)
InChIKeyBFIHFJKNDJPNBP-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.47
Rot. Bonds3

About 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid

3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 66859874) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID66859874
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(C)c3cccnc32)c1C=CC(=O)O
InChIInChI=1S/C16H16N4O2/c1-10-9-20(15-12(10)5-4-8-17-15)16-13(6-7-14(21)22)11(2)18-19(16)3/h4-9H,1-3H3,(H,21,22)
InChIKeyBFIHFJKNDJPNBP-UHFFFAOYSA-N
XLogP2.47
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 66859874) is 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2cc(C)c3cccnc32)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BFIHFJKNDJPNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-10-9-20(15-12(10)5-4-8-17-15)16-13(6-7-14(21)22)11(2)18-19(16)3/h4-9H,1-3H3,(H,21,22).
What are the key properties of 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66859874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).