1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one

C12H17N5O — CID 114533354

IUPAC1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one
SMILESCn1cc(C(N)C(=O)CCc2nccn2C)cn1
InChIInChI=1S/C12H17N5O/c1-16-6-5-14-11(16)4-3-10(18)12(13)9-7-15-17(2)8-9/h5-8,12H,3-4,13H2,1-2H3
InChIKeyMQBFTAMEVGPINY-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.36
Rot. Bonds5

About 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one

1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one (PubChem CID 114533354) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one
PubChem CID114533354
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one
SMILESCn1cc(C(N)C(=O)CCc2nccn2C)cn1
InChIInChI=1S/C12H17N5O/c1-16-6-5-14-11(16)4-3-10(18)12(13)9-7-15-17(2)8-9/h5-8,12H,3-4,13H2,1-2H3
InChIKeyMQBFTAMEVGPINY-UHFFFAOYSA-N
XLogP0.36
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
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5-methyl-1-(1-methylimidazol-2-yl)-4-phenylheptan-3-one
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propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one?
The IUPAC name of 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one (CID 114533354) is 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one.
What is the SMILES notation for 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one?
The canonical SMILES for 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one is Cn1cc(C(N)C(=O)CCc2nccn2C)cn1.
What is the InChIKey of 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one?
The InChIKey is MQBFTAMEVGPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16-6-5-14-11(16)4-3-10(18)12(13)9-7-15-17(2)8-9/h5-8,12H,3-4,13H2,1-2H3.
What are the key properties of 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one?
1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one has a molecular weight of 247.30 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(1-methylimidazol-2-yl)-1-(1-methylpyrazol-4-yl)butan-2-one is sourced from PubChem (CID 114533354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).