3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid

C18H15ClF2N4O2 — CID 142521662

IUPAC3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCc1nn(C)c(Nc2c(N)cc(F)cc2C(=O)O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4O2/c1-8-15(11-4-3-9(20)6-13(11)19)17(25(2)24-8)23-16-12(18(26)27)5-10(21)7-14(16)22/h3-7,23H,22H2,1-2H3,(H,26,27)
InChIKeyCGHNJCMYZGBHER-UHFFFAOYSA-N
MW392.79 g/mol
LogP4.35
Rot. Bonds4

About 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid

3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid (PubChem CID 142521662) has the molecular formula C18H15ClF2N4O2 and a molecular weight of 392.79 g/mol. Its IUPAC name is 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
PubChem CID142521662
Molecular FormulaC18H15ClF2N4O2
Molecular Weight392.79 g/mol
Exact Mass392.09
IUPAC Name3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
SMILESCc1nn(C)c(Nc2c(N)cc(F)cc2C(=O)O)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H15ClF2N4O2/c1-8-15(11-4-3-9(20)6-13(11)19)17(25(2)24-8)23-16-12(18(26)27)5-10(21)7-14(16)22/h3-7,23H,22H2,1-2H3,(H,26,27)
InChIKeyCGHNJCMYZGBHER-UHFFFAOYSA-N
XLogP4.35
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66612593
1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
CID 137458410
N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 175380660
5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 66614030
4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 137458665
4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]morpholine
CID 140655061
3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
CID 137443044
3-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-6-nitrobenzimidazole-4-carboxylic acid
CID 142521605
N-(2-bromo-6-fluoro-4-methylphenyl)-4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 118467866
6-(2,6-dichloro-4-fluoroanilino)-2-methylpyridine-3-carboxylic acid
CID 83078813
N-(2-bromo-6-methylphenyl)-4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66613240
5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid?
The IUPAC name of 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid (CID 142521662) is 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid is Cc1nn(C)c(Nc2c(N)cc(F)cc2C(=O)O)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid?
The InChIKey is CGHNJCMYZGBHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O2/c1-8-15(11-4-3-9(20)6-13(11)19)17(25(2)24-8)23-16-12(18(26)27)5-10(21)7-14(16)22/h3-7,23H,22H2,1-2H3,(H,26,27).
What are the key properties of 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid?
3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid has a molecular weight of 392.79 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 142521662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).