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

C15H24N4O — CID 95749798

IUPAC3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCc2cnn(C)c2)CC1
InChIInChI=1S/C15H24N4O/c1-3-7-18-8-4-9-19(11-10-18)15(20)6-5-14-12-16-17(2)13-14/h3,12-13H,1,4-11H2,2H3
InChIKeyGOYSVSQVNCQBAJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.07
Rot. Bonds5

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

3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 95749798) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID95749798
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
SMILESC=CCN1CCCN(C(=O)CCc2cnn(C)c2)CC1
InChIInChI=1S/C15H24N4O/c1-3-7-18-8-4-9-19(11-10-18)15(20)6-5-14-12-16-17(2)13-14/h3,12-13H,1,4-11H2,2H3
InChIKeyGOYSVSQVNCQBAJ-UHFFFAOYSA-N
XLogP1.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.07
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-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95340534
1-[4-(methylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 175658528
3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
CID 154919166
1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95344111
3-(4-methylindazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749924
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
(1-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 47062111
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 138385015

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one (CID 95749798) is 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is C=CCN1CCCN(C(=O)CCc2cnn(C)c2)CC1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is GOYSVSQVNCQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-3-7-18-8-4-9-19(11-10-18)15(20)6-5-14-12-16-17(2)13-14/h3,12-13H,1,4-11H2,2H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one?
3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 95749798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).