2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid

C10H15N3O3 — CID 82821092

IUPAC2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
SMILESCc1[nH]ncc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-6-7(5-12-13-6)4-11-8(14)10(2,3)9(15)16/h5H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyFEDSINVJZJJCPK-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.45
Rot. Bonds4

About 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid

2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid (PubChem CID 82821092) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
PubChem CID82821092
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
SMILESCc1[nH]ncc1CNC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O3/c1-6-7(5-12-13-6)4-11-8(14)10(2,3)9(15)16/h5H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyFEDSINVJZJJCPK-UHFFFAOYSA-N
XLogP0.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 62846720
2,2-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 65302432
2-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpropanamide
CID 62487194
(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982755
2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 54896845
2-methyl-2-[[2-(5-methyl-1H-pyrazol-4-yl)acetyl]amino]propanoic acid
CID 110836972
2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569662
4-methyl-4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 62047810
2,3,4,5,6-pentamethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 61003845
3,3,3-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethyl)propanamide
CID 103310272
(2R)-2-amino-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 79013070
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid (CID 82821092) is 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid is Cc1[nH]ncc1CNC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is FEDSINVJZJJCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-6-7(5-12-13-6)4-11-8(14)10(2,3)9(15)16/h5H,4H2,1-3H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82821092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).