N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide

C24H24FN5O — CID 171350800

IUPACN-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc(C(C)C)c(-c3c(C)ccc4[nH]ncc34)c2C)c(F)c1
InChIInChI=1S/C24H24FN5O/c1-6-21(31)27-16-8-10-20(18(25)11-16)30-15(5)23(24(29-30)13(2)3)22-14(4)7-9-19-17(22)12-26-28-19/h6-13H,1H2,2-5H3,(H,26,28)(H,27,31)
InChIKeyDKNNJRNFDCLOQZ-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.42
Rot. Bonds5

About N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide

N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide (PubChem CID 171350800) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide
PubChem CID171350800
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC NameN-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2nc(C(C)C)c(-c3c(C)ccc4[nH]ncc34)c2C)c(F)c1
InChIInChI=1S/C24H24FN5O/c1-6-21(31)27-16-8-10-20(18(25)11-16)30-15(5)23(24(29-30)13(2)3)22-14(4)7-9-19-17(22)12-26-28-19/h6-13H,1H2,2-5H3,(H,26,28)(H,27,31)
InChIKeyDKNNJRNFDCLOQZ-UHFFFAOYSA-N
XLogP5.42
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.42
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 N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide (CID 171350800) is N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2nc(C(C)C)c(-c3c(C)ccc4[nH]ncc34)c2C)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is DKNNJRNFDCLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-6-21(31)27-16-8-10-20(18(25)11-16)30-15(5)23(24(29-30)13(2)3)22-14(4)7-9-19-17(22)12-26-28-19/h6-13H,1H2,2-5H3,(H,26,28)(H,27,31).
What are the key properties of N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide?
N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-methyl-4-(5-methyl-1H-indazol-4-yl)-3-propan-2-ylpyrazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171350800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).