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

C14H22N4O — CID 95749809

IUPAC(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(CC)n2)CC1
InChIInChI=1S/C14H22N4O/c1-3-7-16-8-5-9-17(12-11-16)14(19)13-6-10-18(4-2)15-13/h3,6,10H,1,4-5,7-9,11-12H2,2H3
InChIKeyHUFRUDJJTZNEEQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.24
Rot. Bonds4

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

(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749809) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749809
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccn(CC)n2)CC1
InChIInChI=1S/C14H22N4O/c1-3-7-16-8-5-9-17(12-11-16)14(19)13-6-10-18(4-2)15-13/h3,6,10H,1,4-5,7-9,11-12H2,2H3
InChIKeyHUFRUDJJTZNEEQ-UHFFFAOYSA-N
XLogP1.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.24
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
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 95750159
[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
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
(1-ethylpyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279210
(1-ethylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763373
(1-ethylpyrazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279222
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
(3,5-dimethylpiperidin-1-yl)-(1-ethylpyrazol-3-yl)methanone
CID 56725198
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
1-(1-ethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 102549426

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749809) is (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccn(CC)n2)CC1.
What is the InChIKey of (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is HUFRUDJJTZNEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-3-7-16-8-5-9-17(12-11-16)14(19)13-6-10-18(4-2)15-13/h3,6,10H,1,4-5,7-9,11-12H2,2H3.
What are the key properties of (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 262.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).