(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid

C10H12F3N3O3 — CID 95200843

IUPAC(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-4-7(5(2)16-15-4)8(9(18)19)14-6(17)3-10(11,12)13/h8H,3H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyHBZKXUGQGOMUHR-QMMMGPOBSA-N
MW279.22 g/mol
LogP1.22
Rot. Bonds4

About (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid

(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid (PubChem CID 95200843) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid
PubChem CID95200843
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-4-7(5(2)16-15-4)8(9(18)19)14-6(17)3-10(11,12)13/h8H,3H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1
InChIKeyHBZKXUGQGOMUHR-QMMMGPOBSA-N
XLogP1.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid?
The IUPAC name of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid (CID 95200843) is (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid?
The canonical SMILES for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid is Cc1n[nH]c(C)c1[C@H](NC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid?
The InChIKey is HBZKXUGQGOMUHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-4-7(5(2)16-15-4)8(9(18)19)14-6(17)3-10(11,12)13/h8H,3H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid?
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid has a molecular weight of 279.22 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(3,3,3-trifluoropropanoylamino)acetic acid is sourced from PubChem (CID 95200843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).