(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C15H15F2N3O4 — CID 95209759

IUPAC(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c(F)c1F
InChIInChI=1S/C15H15F2N3O4/c1-6-10(7(2)20-19-6)13(15(22)23)18-14(21)8-4-5-9(24-3)12(17)11(8)16/h4-5,13H,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1
InChIKeyJDVJULAIMSHBAV-CYBMUJFWSA-N
MW339.30 g/mol
LogP1.87
Rot. Bonds5

About (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 95209759) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID95209759
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCOc1ccc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c(F)c1F
InChIInChI=1S/C15H15F2N3O4/c1-6-10(7(2)20-19-6)13(15(22)23)18-14(21)8-4-5-9(24-3)12(17)11(8)16/h4-5,13H,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1
InChIKeyJDVJULAIMSHBAV-CYBMUJFWSA-N
XLogP1.87
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
CID 50980348
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[1-(2-methoxyphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 97275524
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218140
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 95204371
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
CID 95563959
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 95200085
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 95209759) is (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is COc1ccc(C(=O)N[C@@H](C(=O)O)c2c(C)n[nH]c2C)c(F)c1F.
What is the InChIKey of (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is JDVJULAIMSHBAV-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-6-10(7(2)20-19-6)13(15(22)23)18-14(21)8-4-5-9(24-3)12(17)11(8)16/h4-5,13H,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 339.30 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 95209759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).