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

C16H19N3O2 — CID 76931131

IUPAC3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccccc1N(C)c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C16H19N3O2/c1-11-7-5-6-8-14(11)18(3)16-13(9-10-15(20)21)12(2)17-19(16)4/h5-10H,1-4H3,(H,20,21)
InChIKeyQEUZBRWBGNRHGP-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.90
Rot. Bonds4

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

3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 76931131) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID76931131
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccccc1N(C)c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C16H19N3O2/c1-11-7-5-6-8-14(11)18(3)16-13(9-10-15(20)21)12(2)17-19(16)4/h5-10H,1-4H3,(H,20,21)
InChIKeyQEUZBRWBGNRHGP-UHFFFAOYSA-N
XLogP2.90
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 76931131) is 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1ccccc1N(C)c1c(C=CC(=O)O)c(C)nn1C.
What is the InChIKey of 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is QEUZBRWBGNRHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-7-5-6-8-14(11)18(3)16-13(9-10-15(20)21)12(2)17-19(16)4/h5-10H,1-4H3,(H,20,21).
What are the key properties of 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(N,2-dimethylanilino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76931131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).