(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C14H22N4O — CID 91945365

IUPAC(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2cc(C)n(C)n2)CC1
InChIInChI=1S/C14H22N4O/c1-4-6-17-7-5-8-18(10-9-17)14(19)13-11-12(2)16(3)15-13/h4,11H,1,5-10H2,2-3H3
InChIKeySENPFJOTDDFZRV-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.06
Rot. Bonds3

About (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 91945365) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID91945365
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2cc(C)n(C)n2)CC1
InChIInChI=1S/C14H22N4O/c1-4-6-17-7-5-8-18(10-9-17)14(19)13-11-12(2)16(3)15-13/h4,11H,1,5-10H2,2-3H3
InChIKeySENPFJOTDDFZRV-UHFFFAOYSA-N
XLogP1.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.06
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-methylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749808
(1,5-dimethylpyrazol-3-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86893709
(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749809
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
[3,5-bis(methylsulfonyl)phenyl]-[4-(1,5-dimethylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 24735652
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
[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-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-(3,6-dimethylpyrazin-2-yl)-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 138808982
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 91945365) is (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2cc(C)n(C)n2)CC1.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SENPFJOTDDFZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-4-6-17-7-5-8-18(10-9-17)14(19)13-11-12(2)16(3)15-13/h4,11H,1,5-10H2,2-3H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 91945365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).