[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone

C22H28N6O — CID 134698702

IUPAC[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCCN(C(=O)c2cncn2C)CC1
InChIInChI=1S/C22H28N6O/c1-17-20(18(2)28(24-17)19-8-5-4-6-9-19)15-26-10-7-11-27(13-12-26)22(29)21-14-23-16-25(21)3/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3
InChIKeyLJDIJNNXCUFXBB-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.57
Rot. Bonds4

About [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone

[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 134698702) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID134698702
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCCN(C(=O)c2cncn2C)CC1
InChIInChI=1S/C22H28N6O/c1-17-20(18(2)28(24-17)19-8-5-4-6-9-19)15-26-10-7-11-27(13-12-26)22(29)21-14-23-16-25(21)3/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3
InChIKeyLJDIJNNXCUFXBB-UHFFFAOYSA-N
XLogP2.57
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331778
(3-methylimidazol-4-yl)-[4-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134705814
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331493
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
(4-benzyl-1,4-diazepan-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 46422149
[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134710577

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone (CID 134698702) is [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCCN(C(=O)c2cncn2C)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is LJDIJNNXCUFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-17-20(18(2)28(24-17)19-8-5-4-6-9-19)15-26-10-7-11-27(13-12-26)22(29)21-14-23-16-25(21)3/h4-6,8-9,14,16H,7,10-13,15H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone?
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 392.51 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 134698702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).