(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C13H20N4O — CID 95749808

IUPAC(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C13H20N4O/c1-3-6-16-7-4-8-17(11-10-16)13(18)12-5-9-15(2)14-12/h3,5,9H,1,4,6-8,10-11H2,2H3
InChIKeyDYELGBNGQFXVJC-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.75
Rot. Bonds3

About (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749808) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749808
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(C)n2)CC1
InChIInChI=1S/C13H20N4O/c1-3-6-16-7-4-8-17(11-10-16)13(18)12-5-9-15(2)14-12/h3,5,9H,1,4,6-8,10-11H2,2H3
InChIKeyDYELGBNGQFXVJC-UHFFFAOYSA-N
XLogP0.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749809
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
[1-[(2,5-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749816
[1-[(2,4-dimethylphenoxy)methyl]pyrazol-3-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749817
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
1-(1-methylpyrazole-3-carbonyl)piperidin-3-one
CID 103118157
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749808) is (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccn(C)n2)CC1.
What is the InChIKey of (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DYELGBNGQFXVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-6-16-7-4-8-17(11-10-16)13(18)12-5-9-15(2)14-12/h3,5,9H,1,4,6-8,10-11H2,2H3.
What are the key properties of (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).