4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid

C21H21N3O4 — CID 66611962

IUPAC4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid
SMILESCN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)O)cc1-c1cnn(C)c1
InChIInChI=1S/C21H21N3O4/c1-23(2)20(25)17-10-19(28-13-14-7-5-4-6-8-14)18(21(26)27)9-16(17)15-11-22-24(3)12-15/h4-12H,13H2,1-3H3,(H,26,27)
InChIKeyDLQHYWNIWJVULH-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.07
Rot. Bonds6

About 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid

4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid (PubChem CID 66611962) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid
PubChem CID66611962
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid
SMILESCN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)O)cc1-c1cnn(C)c1
InChIInChI=1S/C21H21N3O4/c1-23(2)20(25)17-10-19(28-13-14-7-5-4-6-8-14)18(21(26)27)9-16(17)15-11-22-24(3)12-15/h4-12H,13H2,1-3H3,(H,26,27)
InChIKeyDLQHYWNIWJVULH-UHFFFAOYSA-N
XLogP3.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid (CID 66611962) is 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid is CN(C)C(=O)c1cc(OCc2ccccc2)c(C(=O)O)cc1-c1cnn(C)c1.
What is the InChIKey of 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid?
The InChIKey is DLQHYWNIWJVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-23(2)20(25)17-10-19(28-13-14-7-5-4-6-8-14)18(21(26)27)9-16(17)15-11-22-24(3)12-15/h4-12H,13H2,1-3H3,(H,26,27).
What are the key properties of 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid?
4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 66611962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).