2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid

C17H22N4O3 — CID 19492024

IUPAC2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)CCn2nccc2C(=O)O)cc1
InChIInChI=1S/C17H22N4O3/c1-3-20(4-2)14-7-5-13(6-8-14)19-16(22)10-12-21-15(17(23)24)9-11-18-21/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyDGVOUBALZXBKHX-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.46
Rot. Bonds8

About 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492024) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492024
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCN(CC)c1ccc(NC(=O)CCn2nccc2C(=O)O)cc1
InChIInChI=1S/C17H22N4O3/c1-3-20(4-2)14-7-5-13(6-8-14)19-16(22)10-12-21-15(17(23)24)9-11-18-21/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyDGVOUBALZXBKHX-UHFFFAOYSA-N
XLogP2.46
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492024) is 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCN(CC)c1ccc(NC(=O)CCn2nccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is DGVOUBALZXBKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-20(4-2)14-7-5-13(6-8-14)19-16(22)10-12-21-15(17(23)24)9-11-18-21/h5-9,11H,3-4,10,12H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).