3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one

C13H23N5O — CID 119902964

IUPAC3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C13H23N5O/c1-11(14)7-13(19)18-5-3-17(4-6-18)10-12-8-15-16(2)9-12/h8-9,11H,3-7,10,14H2,1-2H3
InChIKeyDJBSPEJFCXNYQK-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.20
Rot. Bonds4

About 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one

3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 119902964) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID119902964
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2cnn(C)c2)CC1
InChIInChI=1S/C13H23N5O/c1-11(14)7-13(19)18-5-3-17(4-6-18)10-12-8-15-16(2)9-12/h8-9,11H,3-7,10,14H2,1-2H3
InChIKeyDJBSPEJFCXNYQK-UHFFFAOYSA-N
XLogP-0.20
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531533
1-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514771
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531509
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536569

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one (CID 119902964) is 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one is CC(N)CC(=O)N1CCN(Cc2cnn(C)c2)CC1.
What is the InChIKey of 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is DJBSPEJFCXNYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-11(14)7-13(19)18-5-3-17(4-6-18)10-12-8-15-16(2)9-12/h8-9,11H,3-7,10,14H2,1-2H3.
What are the key properties of 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one?
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 265.36 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119902964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).