(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid

C9H11F2N3O3 — CID 70964020

IUPAC(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cn(C)nc1C(F)F)C(=O)O
InChIInChI=1S/C9H11F2N3O3/c1-4(9(16)17)12-8(15)5-3-14(2)13-6(5)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,16,17)/t4-/m0/s1
InChIKeyDVRMRMCORDZSTP-BYPYZUCNSA-N
MW247.20 g/mol
LogP0.56
Rot. Bonds4

About (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid

(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 70964020) has the molecular formula C9H11F2N3O3 and a molecular weight of 247.20 g/mol. Its IUPAC name is (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid
PubChem CID70964020
Molecular FormulaC9H11F2N3O3
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1cn(C)nc1C(F)F)C(=O)O
InChIInChI=1S/C9H11F2N3O3/c1-4(9(16)17)12-8(15)5-3-14(2)13-6(5)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,16,17)/t4-/m0/s1
InChIKeyDVRMRMCORDZSTP-BYPYZUCNSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid (CID 70964020) is (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1cn(C)nc1C(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is DVRMRMCORDZSTP-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H11F2N3O3/c1-4(9(16)17)12-8(15)5-3-14(2)13-6(5)7(10)11/h3-4,7H,1-2H3,(H,12,15)(H,16,17)/t4-/m0/s1.
What are the key properties of (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid?
(2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 247.20 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70964020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).