(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

C17H18N4O2 — CID 66858827

IUPAC(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C2CC2)c(/C=C/C(=O)O)c1N1CCc2cccnc21
InChIInChI=1S/C17H18N4O2/c1-20-17(21-10-8-12-3-2-9-18-16(12)21)13(6-7-14(22)23)15(19-20)11-4-5-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,22,23)/b7-6+
InChIKeyDMCUAVYBLWHTKB-VOTSOKGWSA-N
MW310.36 g/mol
LogP2.48
Rot. Bonds4

About (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66858827) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66858827
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C2CC2)c(/C=C/C(=O)O)c1N1CCc2cccnc21
InChIInChI=1S/C17H18N4O2/c1-20-17(21-10-8-12-3-2-9-18-16(12)21)13(6-7-14(22)23)15(19-20)11-4-5-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,22,23)/b7-6+
InChIKeyDMCUAVYBLWHTKB-VOTSOKGWSA-N
XLogP2.48
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.48
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 (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 66858827) is (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is Cn1nc(C2CC2)c(/C=C/C(=O)O)c1N1CCc2cccnc21.
What is the InChIKey of (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DMCUAVYBLWHTKB-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-20-17(21-10-8-12-3-2-9-18-16(12)21)13(6-7-14(22)23)15(19-20)11-4-5-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 310.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyclopropyl-5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66858827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).