2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid

C19H21N3O2 — CID 66859139

IUPAC2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H21N3O2/c1-5-13(19(23)24)10-15-12(2)20-22(4)18(15)16-11-21(3)17-9-7-6-8-14(16)17/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyPXCGLLGDPVFPRB-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.77
Rot. Bonds4

About 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid

2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66859139) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid
PubChem CID66859139
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid
SMILESCCC(=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C19H21N3O2/c1-5-13(19(23)24)10-15-12(2)20-22(4)18(15)16-11-21(3)17-9-7-6-8-14(16)17/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyPXCGLLGDPVFPRB-UHFFFAOYSA-N
XLogP3.77
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.77
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

N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]prop-2-enamide
CID 66860077
3-(1-methylindol-3-yl)-1-pentylquinoxalin-2-one
CID 134852171
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103
(2Z)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835115
2-[5-methyl-3-(1-methylindol-3-yl)-1H-pyrazol-4-yl]acetic acid
CID 82487890
5-methyl-3-(1-methylindol-3-yl)-1H-pyrazole-4-carboxylic acid
CID 82482196
(2E)-2-[[5-(6-ethoxyindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66860925
(2E)-2-[[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66860302
2-ethyl-4-(3-methyl-2-oxoquinoxalin-1-yl)but-2-enoic acid
CID 77101730
4-(3-bromo-2-methylindol-1-yl)-2-ethylbut-2-enoic acid
CID 77102177
2-methyl-6-(1-methylindol-3-yl)pyrimidine-4-carboxylic acid
CID 82304798
1-methyl-3-[4-(1-methylindol-3-yl)-1H-pyrrol-3-yl]indole
CID 141098979

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid (CID 66859139) is 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid is CCC(=Cc1c(C)nn(C)c1-c1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is PXCGLLGDPVFPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-5-13(19(23)24)10-15-12(2)20-22(4)18(15)16-11-21(3)17-9-7-6-8-14(16)17/h6-11H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid?
2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 323.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-5-(1-methylindol-3-yl)pyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66859139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).