2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid

C16H17ClFN3O3 — CID 72924890

IUPAC2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCCn1cc(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyBTDGMBMXKOGAIV-UHFFFAOYSA-N
MW353.78 g/mol
LogP2.95
Rot. Bonds6

About 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid

2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid (PubChem CID 72924890) has the molecular formula C16H17ClFN3O3 and a molecular weight of 353.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
PubChem CID72924890
Molecular FormulaC16H17ClFN3O3
Molecular Weight353.78 g/mol
Exact Mass353.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid
SMILESCCCn1cc(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyBTDGMBMXKOGAIV-UHFFFAOYSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid (CID 72924890) is 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid is CCCn1cc(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)c(C)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
The InChIKey is BTDGMBMXKOGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid?
2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid has a molecular weight of 353.78 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-2-[(3-methyl-1-propylpyrazole-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 72924890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).