5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide

C19H21FN4O2 — CID 166403649

IUPAC5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnn(C(C)C)c2C2CC2)ccc1F
InChIInChI=1S/C19H21FN4O2/c1-4-17(25)23-16-9-13(7-8-15(16)20)22-19(26)14-10-21-24(11(2)3)18(14)12-5-6-12/h4,7-12H,1,5-6H2,2-3H3,(H,22,26)(H,23,25)
InChIKeyZLFPZSRXICYJOA-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.86
Rot. Bonds6

About 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide

5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 166403649) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID166403649
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESC=CC(=O)Nc1cc(NC(=O)c2cnn(C(C)C)c2C2CC2)ccc1F
InChIInChI=1S/C19H21FN4O2/c1-4-17(25)23-16-9-13(7-8-15(16)20)22-19(26)14-10-21-24(11(2)3)18(14)12-5-6-12/h4,7-12H,1,5-6H2,2-3H3,(H,22,26)(H,23,25)
InChIKeyZLFPZSRXICYJOA-UHFFFAOYSA-N
XLogP3.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
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 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 166403649) is 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide is C=CC(=O)Nc1cc(NC(=O)c2cnn(C(C)C)c2C2CC2)ccc1F.
What is the InChIKey of 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZLFPZSRXICYJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-4-17(25)23-16-9-13(7-8-15(16)20)22-19(26)14-10-21-24(11(2)3)18(14)12-5-6-12/h4,7-12H,1,5-6H2,2-3H3,(H,22,26)(H,23,25).
What are the key properties of 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide?
5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 166403649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).