1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone

C19H30N6O2 — CID 134705406

IUPAC1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nn(CCO)c(C)c1CN1CCCN(C(=O)Cn2ccnc2C)CC1
InChIInChI=1S/C19H30N6O2/c1-15-18(16(2)25(21-15)11-12-26)13-22-6-4-7-23(10-9-22)19(27)14-24-8-5-20-17(24)3/h5,8,26H,4,6-7,9-14H2,1-3H3
InChIKeyJQGFAOUFPBCCQC-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.73
Rot. Bonds6

About 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone

1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 134705406) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
PubChem CID134705406
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nn(CCO)c(C)c1CN1CCCN(C(=O)Cn2ccnc2C)CC1
InChIInChI=1S/C19H30N6O2/c1-15-18(16(2)25(21-15)11-12-26)13-22-6-4-7-23(10-9-22)19(27)14-24-8-5-20-17(24)3/h5,8,26H,4,6-7,9-14H2,1-3H3
InChIKeyJQGFAOUFPBCCQC-UHFFFAOYSA-N
XLogP0.73
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 128661517
N-ethyl-2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 110905588
2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70732883
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]pentan-1-one
CID 90533659
1-(azepan-1-yl)-3-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]propan-1-one
CID 110910977
2-[3,5-dimethyl-4-[(4-phenylazepan-1-yl)methyl]pyrazol-1-yl]ethanol
CID 77090345
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
3-methyl-1-[2-(2-methylimidazol-1-yl)acetyl]piperidine-3-carbonitrile
CID 131922462
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 97187284
2-cyclohexyl-1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533668
2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 112843998
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone (CID 134705406) is 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone is Cc1nn(CCO)c(C)c1CN1CCCN(C(=O)Cn2ccnc2C)CC1.
What is the InChIKey of 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is JQGFAOUFPBCCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-15-18(16(2)25(21-15)11-12-26)13-22-6-4-7-23(10-9-22)19(27)14-24-8-5-20-17(24)3/h5,8,26H,4,6-7,9-14H2,1-3H3.
What are the key properties of 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone?
1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 374.49 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 134705406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).