[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C19H25BrN4O2 — CID 95749755

IUPAC[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)CC1
InChIInChI=1S/C19H25BrN4O2/c1-4-8-22-9-5-10-23(12-11-22)19(25)17-7-6-16(26-17)13-24-15(3)18(20)14(2)21-24/h4,6-7H,1,5,8-13H2,2-3H3
InChIKeyZMVFFUZHTLMYBQ-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.24
Rot. Bonds5

About [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95749755) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95749755
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)CC1
InChIInChI=1S/C19H25BrN4O2/c1-4-8-22-9-5-10-23(12-11-22)19(25)17-7-6-16(26-17)13-24-15(3)18(20)14(2)21-24/h4,6-7H,1,5,8-13H2,2-3H3
InChIKeyZMVFFUZHTLMYBQ-UHFFFAOYSA-N
XLogP3.24
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.24
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749759
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 736773
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4107349
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749746
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5077587
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749744
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 19414210
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416094
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753490
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 74241802

Frequently Asked Questions

What is the IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95749755) is [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)o2)CC1.
What is the InChIKey of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is ZMVFFUZHTLMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-4-8-22-9-5-10-23(12-11-22)19(25)17-7-6-16(26-17)13-24-15(3)18(20)14(2)21-24/h4,6-7H,1,5,8-13H2,2-3H3.
What are the key properties of [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
[5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 421.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95749755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).