N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine

C22H25N3O2 — CID 154687605

IUPACN-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine
SMILESCCCOc1nn(Cc2ccccc2)cc1-c1cccc(NC2(C)CO2)c1
InChIInChI=1S/C22H25N3O2/c1-3-12-26-21-20(15-25(24-21)14-17-8-5-4-6-9-17)18-10-7-11-19(13-18)23-22(2)16-27-22/h4-11,13,15,23H,3,12,14,16H2,1-2H3
InChIKeyQKXMXNOHDMHSGU-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.55
Rot. Bonds8

About N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine

N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine (PubChem CID 154687605) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine.

Molecular Properties

Compound NameN-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine
PubChem CID154687605
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine
SMILESCCCOc1nn(Cc2ccccc2)cc1-c1cccc(NC2(C)CO2)c1
InChIInChI=1S/C22H25N3O2/c1-3-12-26-21-20(15-25(24-21)14-17-8-5-4-6-9-17)18-10-7-11-19(13-18)23-22(2)16-27-22/h4-11,13,15,23H,3,12,14,16H2,1-2H3
InChIKeyQKXMXNOHDMHSGU-UHFFFAOYSA-N
XLogP4.55
TPSA51.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]acetamide
CID 154687757
1-ethyl-4-phenyl-3-phenylmethoxypyrazole
CID 174513301
3-benzyl-6,6-dimethyl-1,3-oxazinane
CID 129106291
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55651831
1-benzyl-N-[3-(methylcarbamoylamino)phenyl]-3-phenylpyrazole-4-carboxamide
CID 99181106
1-benzyl-3-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 51188630
3-butoxy-N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]propan-1-amine
CID 124822323
3-benzyl-2-methyl-5-(3-propoxyphenyl)imidazol-4-amine
CID 113229441
1-benzyl-3-(3-chloroanilino)pyrazol-4-ol
CID 57138760
2-(1-benzyl-3-phenylpyrazol-4-yl)-5-methyl-1,3-benzoxazole
CID 175684538
1'-benzyl-5-heptoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66655746
1'-benzyl-6-octoxyspiro[2H-1-benzofuran-3,4'-piperidine]
CID 66656173

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine?
The IUPAC name of N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine (CID 154687605) is N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine.
What is the SMILES notation for N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine?
The canonical SMILES for N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine is CCCOc1nn(Cc2ccccc2)cc1-c1cccc(NC2(C)CO2)c1.
What is the InChIKey of N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine?
The InChIKey is QKXMXNOHDMHSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-12-26-21-20(15-25(24-21)14-17-8-5-4-6-9-17)18-10-7-11-19(13-18)23-22(2)16-27-22/h4-11,13,15,23H,3,12,14,16H2,1-2H3.
What are the key properties of N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine?
N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine has a molecular weight of 363.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzyl-3-propoxypyrazol-4-yl)phenyl]-2-methyloxiran-2-amine is sourced from PubChem (CID 154687605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).