3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C18H16N4O3 — CID 44823901

IUPAC3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C18H16N4O3/c1-22-11-15(18(24)25)16(21-22)17(23)20-14-9-7-13(8-10-14)19-12-5-3-2-4-6-12/h2-11,19H,1H3,(H,20,23)(H,24,25)
InChIKeyGIIVOMWKVMHNNY-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.11
Rot. Bonds5

About 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 44823901) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID44823901
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(=O)Nc2ccc(Nc3ccccc3)cc2)n1
InChIInChI=1S/C18H16N4O3/c1-22-11-15(18(24)25)16(21-22)17(23)20-14-9-7-13(8-10-14)19-12-5-3-2-4-6-12/h2-11,19H,1H3,(H,20,23)(H,24,25)
InChIKeyGIIVOMWKVMHNNY-UHFFFAOYSA-N
XLogP3.11
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 44823901) is 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(=O)Nc2ccc(Nc3ccccc3)cc2)n1.
What is the InChIKey of 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is GIIVOMWKVMHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-22-11-15(18(24)25)16(21-22)17(23)20-14-9-7-13(8-10-14)19-12-5-3-2-4-6-12/h2-11,19H,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-anilinophenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44823901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).