[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C21H28N4O2 — CID 95749817

IUPAC[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(COc3ccc(C)cc3C)n2)CC1
InChIInChI=1S/C21H28N4O2/c1-4-9-23-10-5-11-24(14-13-23)21(26)19-8-12-25(22-19)16-27-20-7-6-17(2)15-18(20)3/h4,6-8,12,15H,1,5,9-11,13-14,16H2,2-3H3
InChIKeyNMMVJCKUBMRWCW-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.87
Rot. Bonds6

About [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749817) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749817
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(COc3ccc(C)cc3C)n2)CC1
InChIInChI=1S/C21H28N4O2/c1-4-9-23-10-5-11-24(14-13-23)21(26)19-8-12-25(22-19)16-27-20-7-6-17(2)15-18(20)3/h4,6-8,12,15H,1,5,9-11,13-14,16H2,2-3H3
InChIKeyNMMVJCKUBMRWCW-UHFFFAOYSA-N
XLogP2.87
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2,5-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749816
(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749809
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 19472884
ethyl 4-[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19472906
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
1-[(2,4-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19275009
2-(2,4-dimethylphenoxy)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 6470912
1-[(2,4-dimethylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275041
(3,5-dimethyl-1-benzofuran-2-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749888
1-[(2,4-dimethylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 4776514
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749817) is [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccn(COc3ccc(C)cc3C)n2)CC1.
What is the InChIKey of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NMMVJCKUBMRWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-9-23-10-5-11-24(14-13-23)21(26)19-8-12-25(22-19)16-27-20-7-6-17(2)15-18(20)3/h4,6-8,12,15H,1,5,9-11,13-14,16H2,2-3H3.
What are the key properties of [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 368.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).