3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C17H14N4O2 — CID 66859111

IUPAC3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccc3cc(C#N)ccc32)c1C=CC(=O)O
InChIInChI=1S/C17H14N4O2/c1-11-14(4-6-16(22)23)17(20(2)19-11)21-8-7-13-9-12(10-18)3-5-15(13)21/h3-9H,1-2H3,(H,22,23)
InChIKeyGVUQNJANBBLPMG-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.64
Rot. Bonds3

About 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66859111) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66859111
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccc3cc(C#N)ccc32)c1C=CC(=O)O
InChIInChI=1S/C17H14N4O2/c1-11-14(4-6-16(22)23)17(20(2)19-11)21-8-7-13-9-12(10-18)3-5-15(13)21/h3-9H,1-2H3,(H,22,23)
InChIKeyGVUQNJANBBLPMG-UHFFFAOYSA-N
XLogP2.64
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.64
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

5-Ethyl-1-methyl-2-pyrazol-1-ylindole
CID 134959517
(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858747
3-[5-(5-Fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858748
ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 66859033
(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66859034
2-[[5-(5,6-Difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66859036
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859238
3-[5-(5-Fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859240
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859604
3-[5-(6-Fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859605
(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66859636
3-[3-Cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66859638

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 66859111) is 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2ccc3cc(C#N)ccc32)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is GVUQNJANBBLPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-11-14(4-6-16(22)23)17(20(2)19-11)21-8-7-13-9-12(10-18)3-5-15(13)21/h3-9H,1-2H3,(H,22,23).
What are the key properties of 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 306.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66859111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).