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

C18H28N6O — CID 95307988

IUPAC(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCn1cc(CN2CCCN(C(=O)[C@H](C)Cn3cccn3)CC2)cn1
InChIInChI=1S/C18H28N6O/c1-3-23-15-17(12-20-23)14-21-7-5-8-22(11-10-21)18(25)16(2)13-24-9-4-6-19-24/h4,6,9,12,15-16H,3,5,7-8,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyCEPVLNMGUSOLCT-MRXNPFEDSA-N
MW344.46 g/mol
LogP1.47
Rot. Bonds6

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

(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (PubChem CID 95307988) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
PubChem CID95307988
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
SMILESCCn1cc(CN2CCCN(C(=O)[C@H](C)Cn3cccn3)CC2)cn1
InChIInChI=1S/C18H28N6O/c1-3-23-15-17(12-20-23)14-21-7-5-8-22(11-10-21)18(25)16(2)13-24-9-4-6-19-24/h4,6,9,12,15-16H,3,5,7-8,10-11,13-14H2,1-2H3/t16-/m1/s1
InChIKeyCEPVLNMGUSOLCT-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-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325276
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120989200
1-[4-(2-hydroxypropyl)piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
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(2S)-1-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95601884
(2S)-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95325587
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70733976
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CID 95323209
1-(4-ethylsulfonylpiperazin-1-yl)-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 131936506
(2S)-2-imidazol-1-yl-1-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 95978214
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905597
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
2-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
CID 86898575

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one (CID 95307988) is (2R)-1-[4-[(1-ethylpyrazol-4-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-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is CCn1cc(CN2CCCN(C(=O)[C@H](C)Cn3cccn3)CC2)cn1.
What is the InChIKey of (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
The InChIKey is CEPVLNMGUSOLCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-23-15-17(12-20-23)14-21-7-5-8-22(11-10-21)18(25)16(2)13-24-9-4-6-19-24/h4,6,9,12,15-16H,3,5,7-8,10-11,13-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one?
(2R)-1-[4-[(1-ethylpyrazol-4-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-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 95307988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).