3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one

C17H31N5O — CID 100748559

IUPAC3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN(C)Cc2cc(C(C)(C)C)n[nH]2)CC1
InChIInChI=1S/C17H31N5O/c1-17(2,3)15-12-14(18-19-15)13-21(5)7-6-16(23)22-10-8-20(4)9-11-22/h12H,6-11,13H2,1-5H3,(H,18,19)
InChIKeyYIPUHHQLWBJSQT-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.30
Rot. Bonds5

About 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 100748559) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID100748559
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)CCN(C)Cc2cc(C(C)(C)C)n[nH]2)CC1
InChIInChI=1S/C17H31N5O/c1-17(2,3)15-12-14(18-19-15)13-21(5)7-6-16(23)22-10-8-20(4)9-11-22/h12H,6-11,13H2,1-5H3,(H,18,19)
InChIKeyYIPUHHQLWBJSQT-UHFFFAOYSA-N
XLogP1.30
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 100748559) is 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)CCN(C)Cc2cc(C(C)(C)C)n[nH]2)CC1.
What is the InChIKey of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is YIPUHHQLWBJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-17(2,3)15-12-14(18-19-15)13-21(5)7-6-16(23)22-10-8-20(4)9-11-22/h12H,6-11,13H2,1-5H3,(H,18,19).
What are the key properties of 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 321.47 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 100748559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).