(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

C18H28N6O — CID 95325276

IUPAC(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCn1ccnc1CN1CCCN(C(=O)[C@H](C)Cn2cccn2)CC1
InChIInChI=1S/C18H28N6O/c1-3-22-11-7-19-17(22)15-21-8-5-9-23(13-12-21)18(25)16(2)14-24-10-4-6-20-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyIQWCSJRQNFLCBJ-MRXNPFEDSA-N
MW344.46 g/mol
LogP1.47
Rot. Bonds6

About (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one

(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 95325276) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID95325276
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCn1ccnc1CN1CCCN(C(=O)[C@H](C)Cn2cccn2)CC1
InChIInChI=1S/C18H28N6O/c1-3-22-11-7-19-17(22)15-21-8-5-9-23(13-12-21)18(25)16(2)14-24-10-4-6-20-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3/t16-/m1/s1
InChIKeyIQWCSJRQNFLCBJ-MRXNPFEDSA-N
XLogP1.47
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
(2R)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95280328
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 56802492
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70733976
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95325754
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 131936506
4-[(1-ethylimidazol-2-yl)methyl]-N-(1,2-thiazol-5-yl)-1,4-diazepane-1-carboxamide
CID 138025789
1-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 72851264
(2S)-1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 97143967
2-methyl-3-pyrazol-1-yl-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 131950339

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 95325276) is (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is CCn1ccnc1CN1CCCN(C(=O)[C@H](C)Cn2cccn2)CC1.
What is the InChIKey of (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is IQWCSJRQNFLCBJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-22-11-7-19-17(22)15-21-8-5-9-23(13-12-21)18(25)16(2)14-24-10-4-6-20-24/h4,6-7,10-11,16H,3,5,8-9,12-15H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
(2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one has a molecular weight of 344.46 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 95325276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).