N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide

C26H26N4O2 — CID 134328759

IUPACN-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
SMILESCc1nn(Cc2cccc(N)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H26N4O2/c1-18-25(19(2)30(29-18)16-21-7-6-8-23(27)15-21)28-26(31)22-13-11-20(12-14-22)17-32-24-9-4-3-5-10-24/h3-15H,16-17,27H2,1-2H3,(H,28,31)
InChIKeyKVUZJQOWIVPSJI-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.96
Rot. Bonds7

About N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide

N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide (PubChem CID 134328759) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
PubChem CID134328759
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
SMILESCc1nn(Cc2cccc(N)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H26N4O2/c1-18-25(19(2)30(29-18)16-21-7-6-8-23(27)15-21)28-26(31)22-13-11-20(12-14-22)17-32-24-9-4-3-5-10-24/h3-15H,16-17,27H2,1-2H3,(H,28,31)
InChIKeyKVUZJQOWIVPSJI-UHFFFAOYSA-N
XLogP4.96
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346665
4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408421
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19407916
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19407906
4-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408479
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide?
The IUPAC name of N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide (CID 134328759) is N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide is Cc1nn(Cc2cccc(N)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide?
The InChIKey is KVUZJQOWIVPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-25(19(2)30(29-18)16-21-7-6-8-23(27)15-21)28-26(31)22-13-11-20(12-14-22)17-32-24-9-4-3-5-10-24/h3-15H,16-17,27H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide?
N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide has a molecular weight of 426.52 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 134328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).