2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid

C20H17Cl2N3O3 — CID 58071701

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O3/c1-12-15(9-19(26)27)10-23-25(12)11-13-2-5-16(6-3-13)24-20(28)14-4-7-17(21)18(22)8-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,26,27)
InChIKeyNOIHLFDLMQUIGH-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.43
Rot. Bonds6

About 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid (PubChem CID 58071701) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid
PubChem CID58071701
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O3/c1-12-15(9-19(26)27)10-23-25(12)11-13-2-5-16(6-3-13)24-20(28)14-4-7-17(21)18(22)8-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,26,27)
InChIKeyNOIHLFDLMQUIGH-UHFFFAOYSA-N
XLogP4.43
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid (CID 58071701) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid?
The InChIKey is NOIHLFDLMQUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-12-15(9-19(26)27)10-23-25(12)11-13-2-5-16(6-3-13)24-20(28)14-4-7-17(21)18(22)8-14/h2-8,10H,9,11H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid has a molecular weight of 418.28 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-5-methylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).