4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid

C19H13ClF4N4O3 — CID 70816588

IUPAC4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
SMILESCN(C(=O)Nc1ccc(C(=O)O)c(F)c1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF4N4O3/c1-27(18(31)25-11-5-6-13(17(29)30)14(21)8-11)16-9-15(19(22,23)24)26-28(16)12-4-2-3-10(20)7-12/h2-9H,1H3,(H,25,31)(H,29,30)
InChIKeyHNWYHSGUZNRTJG-UHFFFAOYSA-N
MW456.78 g/mol
LogP5.05
Rot. Bonds4

About 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid

4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 70816588) has the molecular formula C19H13ClF4N4O3 and a molecular weight of 456.78 g/mol. Its IUPAC name is 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
PubChem CID70816588
Molecular FormulaC19H13ClF4N4O3
Molecular Weight456.78 g/mol
Exact Mass456.06
IUPAC Name4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
SMILESCN(C(=O)Nc1ccc(C(=O)O)c(F)c1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIInChI=1S/C19H13ClF4N4O3/c1-27(18(31)25-11-5-6-13(17(29)30)14(21)8-11)16-9-15(19(22,23)24)26-28(16)12-4-2-3-10(20)7-12/h2-9H,1H3,(H,25,31)(H,29,30)
InChIKeyHNWYHSGUZNRTJG-UHFFFAOYSA-N
XLogP5.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid (CID 70816588) is 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid is CN(C(=O)Nc1ccc(C(=O)O)c(F)c1)c1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is HNWYHSGUZNRTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N4O3/c1-27(18(31)25-11-5-6-13(17(29)30)14(21)8-11)16-9-15(19(22,23)24)26-28(16)12-4-2-3-10(20)7-12/h2-9H,1H3,(H,25,31)(H,29,30).
What are the key properties of 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid?
4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid has a molecular weight of 456.78 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 70816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).