ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate

C23H18ClFN4O2 — CID 90861945

IUPACethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Nc1cn(-c2ccccc2Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H18ClFN4O2/c1-2-31-23(30)17-6-5-13-26-22(17)27-19-14-29(20-8-4-3-7-18(20)24)28-21(19)15-9-11-16(25)12-10-15/h3-14H,2H2,1H3,(H,26,27)
InChIKeyOCWJDMDBZNMSRF-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.65
Rot. Bonds6

About ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate

ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate (PubChem CID 90861945) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate
PubChem CID90861945
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Nameethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Nc1cn(-c2ccccc2Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C23H18ClFN4O2/c1-2-31-23(30)17-6-5-13-26-22(17)27-19-14-29(20-8-4-3-7-18(20)24)28-21(19)15-9-11-16(25)12-10-15/h3-14H,2H2,1H3,(H,26,27)
InChIKeyOCWJDMDBZNMSRF-UHFFFAOYSA-N
XLogP5.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Chloro-2-phenyl-ethyl)-4-phenylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002252
ethyl 4-(benzylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10094488
ethyl 1-(2-chloro-2-phenylethyl)-4-(phenethylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10275609
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646535
1,3-Diphenyl-4-pyrazolecarboxylic acid [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] ester
CID 3352398
ethyl 4-(3-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11518657
ethyl 4-(4-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11525912
ethyl 4-(2-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11562106
isopropyl 4-(2-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11598485
isopropyl 4-(3-chlorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11598486
ethyl 4-(3-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11619688
ethyl 4-(4-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11626876

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate (CID 90861945) is ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Nc1cn(-c2ccccc2Cl)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is OCWJDMDBZNMSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-2-31-23(30)17-6-5-13-26-22(17)27-19-14-29(20-8-4-3-7-18(20)24)28-21(19)15-9-11-16(25)12-10-15/h3-14H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate?
ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 436.87 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazol-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90861945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).