methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate

C12H12ClFN4O2 — CID 102809174

IUPACmethyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCNc1nn(-c2ccc(Cl)c(F)c2)c(N)c1C(=O)OC
InChIInChI=1S/C12H12ClFN4O2/c1-16-11-9(12(19)20-2)10(15)18(17-11)6-3-4-7(13)8(14)5-6/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyYPDYQTRSOWZCCT-UHFFFAOYSA-N
MW298.71 g/mol
LogP2.08
Rot. Bonds3

About methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate

methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate (PubChem CID 102809174) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.71 g/mol. Its IUPAC name is methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
PubChem CID102809174
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.71 g/mol
Exact Mass298.06
IUPAC Namemethyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
SMILESCNc1nn(-c2ccc(Cl)c(F)c2)c(N)c1C(=O)OC
InChIInChI=1S/C12H12ClFN4O2/c1-16-11-9(12(19)20-2)10(15)18(17-11)6-3-4-7(13)8(14)5-6/h3-5H,15H2,1-2H3,(H,16,17)
InChIKeyYPDYQTRSOWZCCT-UHFFFAOYSA-N
XLogP2.08
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809172
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808968
methyl 5-amino-3-(methylamino)-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylate
CID 102809021
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
methyl 5-amino-3-(ethylamino)-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 102808930
methyl 5-amino-1-(2-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808592
methyl 5-amino-1-(2-chloro-6-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809243
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
1-(3,4-dichlorophenyl)-3-N-methyl-4-methylsulfonylpyrazole-3,5-diamine
CID 102825463
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate (CID 102809174) is methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate is CNc1nn(-c2ccc(Cl)c(F)c2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
The InChIKey is YPDYQTRSOWZCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c1-16-11-9(12(19)20-2)10(15)18(17-11)6-3-4-7(13)8(14)5-6/h3-5H,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate has a molecular weight of 298.71 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102809174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).