4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one

C11H19N3O — CID 103023542

IUPAC4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCC(=O)CCc1cnn(C)c1
InChIInChI=1S/C11H19N3O/c1-9(2)12-7-11(15)5-4-10-6-13-14(3)8-10/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyOTBGSSANKYZFHE-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.92
Rot. Bonds6

About 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one

4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one (PubChem CID 103023542) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
PubChem CID103023542
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one
SMILESCC(C)NCC(=O)CCc1cnn(C)c1
InChIInChI=1S/C11H19N3O/c1-9(2)12-7-11(15)5-4-10-6-13-14(3)8-10/h6,8-9,12H,4-5,7H2,1-3H3
InChIKeyOTBGSSANKYZFHE-UHFFFAOYSA-N
XLogP0.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazol-4-yl)-5-(propan-2-ylamino)pentan-3-one
CID 103023561
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(propan-2-ylamino)butanamide
CID 80683092
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
N-(2-hydroxypropyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 110900059
5-amino-6,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-one
CID 103024107
1-(1-aminocyclopentyl)-4-(1-methylpyrazol-4-yl)butan-2-one
CID 103023798
8-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103023487
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
1-(ethylamino)-2-methyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023663

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one (CID 103023542) is 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one is CC(C)NCC(=O)CCc1cnn(C)c1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one?
The InChIKey is OTBGSSANKYZFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-9(2)12-7-11(15)5-4-10-6-13-14(3)8-10/h6,8-9,12H,4-5,7H2,1-3H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one?
4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one has a molecular weight of 209.29 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 103023542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).