2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid

C13H13FN4O3 — CID 115288458

IUPAC2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(Nc2ccc(C(N)=O)cc2F)C(=O)O)cn1
InChIInChI=1S/C13H13FN4O3/c1-18-6-8(5-16-18)11(13(20)21)17-10-3-2-7(12(15)19)4-9(10)14/h2-6,11,17H,1H3,(H2,15,19)(H,20,21)
InChIKeyPZOWXPDURITBCJ-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.90
Rot. Bonds5

About 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288458) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288458
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(Nc2ccc(C(N)=O)cc2F)C(=O)O)cn1
InChIInChI=1S/C13H13FN4O3/c1-18-6-8(5-16-18)11(13(20)21)17-10-3-2-7(12(15)19)4-9(10)14/h2-6,11,17H,1H3,(H2,15,19)(H,20,21)
InChIKeyPZOWXPDURITBCJ-UHFFFAOYSA-N
XLogP0.90
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288415
2-[(4-fluoro-3-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288039
2-(2-methoxyanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 54890874
ethyl 2-(2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetate
CID 61001750
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199
2-[(3,4-dimethylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287952
2-[(2-fluoro-5-methylbenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288212
2-(1-methylpyrazol-4-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]acetic acid
CID 115288428
2-[[4-(aminomethyl)benzoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288689
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288458) is 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(Nc2ccc(C(N)=O)cc2F)C(=O)O)cn1.
What is the InChIKey of 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is PZOWXPDURITBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-18-6-8(5-16-18)11(13(20)21)17-10-3-2-7(12(15)19)4-9(10)14/h2-6,11,17H,1H3,(H2,15,19)(H,20,21).
What are the key properties of 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 292.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-fluoroanilino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).