3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid

C21H20Cl2N4O3 — CID 58851767

IUPAC3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H20Cl2N4O3/c1-21(2,3)16-11-17(25-20(30)24-15-9-5-8-14(22)18(15)23)27(26-16)13-7-4-6-12(10-13)19(28)29/h4-11H,1-3H3,(H,28,29)(H2,24,25,30)
InChIKeyQUDWYYIPVJZDET-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.82
Rot. Bonds4

About 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid

3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid (PubChem CID 58851767) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
PubChem CID58851767
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC Name3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H20Cl2N4O3/c1-21(2,3)16-11-17(25-20(30)24-15-9-5-8-14(22)18(15)23)27(26-16)13-7-4-6-12(10-13)19(28)29/h4-11H,1-3H3,(H,28,29)(H2,24,25,30)
InChIKeyQUDWYYIPVJZDET-UHFFFAOYSA-N
XLogP5.82
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid (CID 58851767) is 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
The InChIKey is QUDWYYIPVJZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-21(2,3)16-11-17(25-20(30)24-15-9-5-8-14(22)18(15)23)27(26-16)13-7-4-6-12(10-13)19(28)29/h4-11H,1-3H3,(H,28,29)(H2,24,25,30).
What are the key properties of 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid?
3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid has a molecular weight of 447.32 g/mol, XLogP of 5.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58851767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).