N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

C28H26FN3O2 — CID 51069802

IUPACN-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H26FN3O2/c1-19-8-6-13-24(16-19)34-28-25(26(30-31(28)2)20-9-4-3-5-10-20)18-32(23-14-15-23)27(33)21-11-7-12-22(29)17-21/h3-13,16-17,23H,14-15,18H2,1-2H3
InChIKeyOFUSXICLFFAUCV-UHFFFAOYSA-N
MW455.53 g/mol
LogP6.13
Rot. Bonds7

About N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide

N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069802) has the molecular formula C28H26FN3O2 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069802
Molecular FormulaC28H26FN3O2
Molecular Weight455.53 g/mol
Exact Mass455.20
IUPAC NameN-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C28H26FN3O2/c1-19-8-6-13-24(16-19)34-28-25(26(30-31(28)2)20-9-4-3-5-10-20)18-32(23-14-15-23)27(33)21-11-7-12-22(29)17-21/h3-13,16-17,23H,14-15,18H2,1-2H3
InChIKeyOFUSXICLFFAUCV-UHFFFAOYSA-N
XLogP6.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide (CID 51069802) is N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is Cc1cccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(-c3ccccc3)nn2C)c1.
What is the InChIKey of N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is OFUSXICLFFAUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2/c1-19-8-6-13-24(16-19)34-28-25(26(30-31(28)2)20-9-4-3-5-10-20)18-32(23-14-15-23)27(33)21-11-7-12-22(29)17-21/h3-13,16-17,23H,14-15,18H2,1-2H3.
What are the key properties of N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide?
N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 455.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).