5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C24H23F2N5O3 — CID 118445268

IUPAC5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
InChIKeyMDHXIRVUKGSUFJ-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.65
Rot. Bonds6

About 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 118445268) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID118445268
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33)
InChIKeyMDHXIRVUKGSUFJ-UHFFFAOYSA-N
XLogP3.65
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 118445268) is 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is MDHXIRVUKGSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-2-20(32)30-11-3-4-16(13-30)31-23(27)21(24(28)33)22(29-31)14-5-8-17(9-6-14)34-19-10-7-15(25)12-18(19)26/h2,5-10,12,16H,1,3-4,11,13,27H2,(H2,28,33).
What are the key properties of 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118445268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).