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

C16H14ClN3O2 — CID 66860504

IUPAC3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(Cl)c3ccccc32)c1C=CC(=O)O
InChIInChI=1S/C16H14ClN3O2/c1-10-11(7-8-15(21)22)16(19(2)18-10)20-9-13(17)12-5-3-4-6-14(12)20/h3-9H,1-2H3,(H,21,22)
InChIKeyJGZZZHJTKLEQMF-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.42
Rot. Bonds3

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

3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66860504) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66860504
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(Cl)c3ccccc32)c1C=CC(=O)O
InChIInChI=1S/C16H14ClN3O2/c1-10-11(7-8-15(21)22)16(19(2)18-10)20-9-13(17)12-5-3-4-6-14(12)20/h3-9H,1-2H3,(H,21,22)
InChIKeyJGZZZHJTKLEQMF-UHFFFAOYSA-N
XLogP3.42
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859275
3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 66859874
(E)-3-(5-indazol-2-yl-1,3-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 66859486
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
3-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]prop-2-enoic acid
CID 54353537
(E)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859111
(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 54909846
(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 114411470
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77015157
(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43364348
(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018716

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 66860504) is 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2cc(Cl)c3ccccc32)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JGZZZHJTKLEQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-11(7-8-15(21)22)16(19(2)18-10)20-9-13(17)12-5-3-4-6-14(12)20/h3-9H,1-2H3,(H,21,22).
What are the key properties of 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66860504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).