2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid

C14H16N4O3 — CID 115288415

IUPAC2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cc(NC(C(=O)O)c2cnn(C)c2)ccc1C(N)=O
InChIInChI=1S/C14H16N4O3/c1-8-5-10(3-4-11(8)13(15)19)17-12(14(20)21)9-6-16-18(2)7-9/h3-7,12,17H,1-2H3,(H2,15,19)(H,20,21)
InChIKeyHBISSDOASZZVSU-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.07
Rot. Bonds5

About 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288415) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288415
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCc1cc(NC(C(=O)O)c2cnn(C)c2)ccc1C(N)=O
InChIInChI=1S/C14H16N4O3/c1-8-5-10(3-4-11(8)13(15)19)17-12(14(20)21)9-6-16-18(2)7-9/h3-7,12,17H,1-2H3,(H2,15,19)(H,20,21)
InChIKeyHBISSDOASZZVSU-UHFFFAOYSA-N
XLogP1.07
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288415) is 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid is Cc1cc(NC(C(=O)O)c2cnn(C)c2)ccc1C(N)=O.
What is the InChIKey of 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is HBISSDOASZZVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-5-10(3-4-11(8)13(15)19)17-12(14(20)21)9-6-16-18(2)7-9/h3-7,12,17H,1-2H3,(H2,15,19)(H,20,21).
What are the key properties of 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 288.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).