2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid

C20H17N3O6 — CID 1087336

IUPAC2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid
SMILESCc1c(NC(=O)c2cc(C(=O)O)ccc2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29)
InChIKeyUDJSQFGBVNAWSU-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.13
Rot. Bonds5

About 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid

2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid (PubChem CID 1087336) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid
PubChem CID1087336
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid
SMILESCc1c(NC(=O)c2cc(C(=O)O)ccc2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29)
InChIKeyUDJSQFGBVNAWSU-UHFFFAOYSA-N
XLogP2.13
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid?
The IUPAC name of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid (CID 1087336) is 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid.
What is the SMILES notation for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid?
The canonical SMILES for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid is Cc1c(NC(=O)c2cc(C(=O)O)ccc2C(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid?
The InChIKey is UDJSQFGBVNAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-11-16(18(25)23(22(11)2)13-6-4-3-5-7-13)21-17(24)15-10-12(19(26)27)8-9-14(15)20(28)29/h3-10H,1-2H3,(H,21,24)(H,26,27)(H,28,29).
What are the key properties of 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid?
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid has a molecular weight of 395.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]terephthalic acid is sourced from PubChem (CID 1087336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).