2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid

C24H17Cl2FN4O3 — CID 11518940

IUPAC2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(-c3cccc(F)c3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C24H17Cl2FN4O3/c25-18-5-2-6-19(23(18)26)28-24(34)29-21-13-20(15-3-1-4-16(27)12-15)30-31(21)17-9-7-14(8-10-17)11-22(32)33/h1-10,12-13H,11H2,(H,32,33)(H2,28,29,34)
InChIKeyBIBIWIBQLSTDFJ-UHFFFAOYSA-N
MW499.33 g/mol
LogP6.26
Rot. Bonds6

About 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid

2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid (PubChem CID 11518940) has the molecular formula C24H17Cl2FN4O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid
PubChem CID11518940
Molecular FormulaC24H17Cl2FN4O3
Molecular Weight499.33 g/mol
Exact Mass498.07
IUPAC Name2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2nc(-c3cccc(F)c3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C24H17Cl2FN4O3/c25-18-5-2-6-19(23(18)26)28-24(34)29-21-13-20(15-3-1-4-16(27)12-15)30-31(21)17-9-7-14(8-10-17)11-22(32)33/h1-10,12-13H,11H2,(H,32,33)(H2,28,29,34)
InChIKeyBIBIWIBQLSTDFJ-UHFFFAOYSA-N
XLogP6.26
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid (CID 11518940) is 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2nc(-c3cccc(F)c3)cc2NC(=O)Nc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid?
The InChIKey is BIBIWIBQLSTDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O3/c25-18-5-2-6-19(23(18)26)28-24(34)29-21-13-20(15-3-1-4-16(27)12-15)30-31(21)17-9-7-14(8-10-17)11-22(32)33/h1-10,12-13H,11H2,(H,32,33)(H2,28,29,34).
What are the key properties of 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid?
2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid has a molecular weight of 499.33 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2,3-dichlorophenyl)carbamoylamino]-3-(3-fluorophenyl)pyrazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 11518940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).