1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

C22H29ClN4O2 — CID 74224223

IUPAC1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
SMILESCc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3c(C)nn(C)c3Cl)CC2)c(C)c1
InChIInChI=1S/C22H29ClN4O2/c1-14-11-15(2)19(16(3)12-14)20(28)22(29)27-8-6-7-26(9-10-27)13-18-17(4)24-25(5)21(18)23/h11-12H,6-10,13H2,1-5H3
InChIKeyHBJZWAAKMJHULY-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione (PubChem CID 74224223) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
PubChem CID74224223
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
SMILESCc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3c(C)nn(C)c3Cl)CC2)c(C)c1
InChIInChI=1S/C22H29ClN4O2/c1-14-11-15(2)19(16(3)12-14)20(28)22(29)27-8-6-7-26(9-10-27)13-18-17(4)24-25(5)21(18)23/h11-12H,6-10,13H2,1-5H3
InChIKeyHBJZWAAKMJHULY-UHFFFAOYSA-N
XLogP3.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 3853424
[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3708697
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
CID 3786242
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
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]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 50948331

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The IUPAC name of 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) is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is Cc1cc(C)c(C(=O)C(=O)N2CCCN(Cc3c(C)nn(C)c3Cl)CC2)c(C)c1.
What is the InChIKey of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
The InChIKey is HBJZWAAKMJHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-14-11-15(2)19(16(3)12-14)20(28)22(29)27-8-6-7-26(9-10-27)13-18-17(4)24-25(5)21(18)23/h11-12H,6-10,13H2,1-5H3.
What are the key properties of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione?
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione has a molecular weight of 416.95 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione is sourced from PubChem (CID 74224223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).