1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one

C24H25ClN4O — CID 3778508

IUPAC1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H25ClN4O/c1-18-22(24(25)27(2)26-18)17-28-13-6-14-29(16-15-28)23(30)12-11-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-10H,6,13-17H2,1-2H3
InChIKeyAUIMIMNTUUNCEX-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.62
Rot. Bonds2

About 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one (PubChem CID 3778508) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
PubChem CID3778508
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H25ClN4O/c1-18-22(24(25)27(2)26-18)17-28-13-6-14-29(16-15-28)23(30)12-11-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-10H,6,13-17H2,1-2H3
InChIKeyAUIMIMNTUUNCEX-UHFFFAOYSA-N
XLogP3.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3841398
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224906
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide
CID 74227297
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3708697
ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
CID 3786242
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The IUPAC name of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one (CID 3778508) is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)C#Cc2cccc3ccccc23)CC1.
What is the InChIKey of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
The InChIKey is AUIMIMNTUUNCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-18-22(24(25)27(2)26-18)17-28-13-6-14-29(16-15-28)23(30)12-11-20-9-5-8-19-7-3-4-10-21(19)20/h3-5,7-10H,6,13-17H2,1-2H3.
What are the key properties of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one?
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one has a molecular weight of 420.94 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one is sourced from PubChem (CID 3778508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).