2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide

C28H29N3O2 — CID 39763735

IUPAC2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N3O2/c1-21-26(22(2)31(29-21)25-17-11-6-12-18-25)19-30(3)27(32)20-33-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18,28H,19-20H2,1-3H3
InChIKeyNORZNXUHONNWRS-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.25
Rot. Bonds8

About 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide

2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 39763735) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID39763735
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N3O2/c1-21-26(22(2)31(29-21)25-17-11-6-12-18-25)19-30(3)27(32)20-33-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18,28H,19-20H2,1-3H3
InChIKeyNORZNXUHONNWRS-UHFFFAOYSA-N
XLogP5.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 9140506
3-acetamido-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55363766
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
2-(4-acetylphenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 26029314
2-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethoxy]benzamide
CID 8531793
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylhexanamide
CID 60521825
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
2-(2,5-dimethoxyphenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 78807072
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 8531865
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide (CID 39763735) is 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is NORZNXUHONNWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-26(22(2)31(29-21)25-17-11-6-12-18-25)19-30(3)27(32)20-33-28(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-18,28H,19-20H2,1-3H3.
What are the key properties of 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide?
2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 439.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 39763735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).