(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide

C13H22N4O — CID 46992505

IUPAC(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide
SMILESC=CCn1cc(CN[C@H](C(N)=O)C(C)C)c(C)n1
InChIInChI=1S/C13H22N4O/c1-5-6-17-8-11(10(4)16-17)7-15-12(9(2)3)13(14)18/h5,8-9,12,15H,1,6-7H2,2-4H3,(H2,14,18)/t12-/m0/s1
InChIKeyLQIIJDNJCDLJOC-LBPRGKRZSA-N
MW250.35 g/mol
LogP0.98
Rot. Bonds7

About (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide

(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide (PubChem CID 46992505) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide
PubChem CID46992505
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide
SMILESC=CCn1cc(CN[C@H](C(N)=O)C(C)C)c(C)n1
InChIInChI=1S/C13H22N4O/c1-5-6-17-8-11(10(4)16-17)7-15-12(9(2)3)13(14)18/h5,8-9,12,15H,1,6-7H2,2-4H3,(H2,14,18)/t12-/m0/s1
InChIKeyLQIIJDNJCDLJOC-LBPRGKRZSA-N
XLogP0.98
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide (CID 46992505) is (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide is C=CCn1cc(CN[C@H](C(N)=O)C(C)C)c(C)n1.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide?
The InChIKey is LQIIJDNJCDLJOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O/c1-5-6-17-8-11(10(4)16-17)7-15-12(9(2)3)13(14)18/h5,8-9,12,15H,1,6-7H2,2-4H3,(H2,14,18)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide?
(2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide has a molecular weight of 250.35 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]butanamide is sourced from PubChem (CID 46992505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).