N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

C28H28FN3O2 — CID 51069148

IUPACN-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1ccccc1
InChIInChI=1S/C28H28FN3O2/c1-20(2)18-32(27(33)22-14-8-5-9-15-22)19-23-26(21-12-6-4-7-13-21)30-31(3)28(23)34-25-17-11-10-16-24(25)29/h4-17,20H,18-19H2,1-3H3
InChIKeyCZTJYMRKQLDTHL-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.32
Rot. Bonds8

About N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide

N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 51069148) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
PubChem CID51069148
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC NameN-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1ccccc1
InChIInChI=1S/C28H28FN3O2/c1-20(2)18-32(27(33)22-14-8-5-9-15-22)19-23-26(21-12-6-4-7-13-21)30-31(3)28(23)34-25-17-11-10-16-24(25)29/h4-17,20H,18-19H2,1-3H3
InChIKeyCZTJYMRKQLDTHL-UHFFFAOYSA-N
XLogP6.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide (CID 51069148) is N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C(=O)c1ccccc1.
What is the InChIKey of N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
The InChIKey is CZTJYMRKQLDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-20(2)18-32(27(33)22-14-8-5-9-15-22)19-23-26(21-12-6-4-7-13-21)30-31(3)28(23)34-25-17-11-10-16-24(25)29/h4-17,20H,18-19H2,1-3H3.
What are the key properties of N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide?
N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 457.55 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 51069148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).