methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate

C12H11F2N3O2 — CID 107344538

IUPACmethyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2c(F)cccc2F)cc1N
InChIInChI=1S/C12H11F2N3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5,15H2,1H3
InChIKeyYEYCRQNISQLXKN-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.58
Rot. Bonds3

About methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate

methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344538) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344538
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Namemethyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2c(F)cccc2F)cc1N
InChIInChI=1S/C12H11F2N3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5,15H2,1H3
InChIKeyYEYCRQNISQLXKN-UHFFFAOYSA-N
XLogP1.58
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 25009729
dimethyl 1-phenyl-1H-pyrazole-3,4-dicarboxylate
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ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate
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1-Methyl-1H-pyrazole-3-carboxylic acid p-tolylcarbamoyl-methyl ester
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methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 1084320
methyl 1-(2-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 75481699
ethyl 4-amino-1-benzyl-1H-pyrazole-3-carboxylate
CID 71454704
ethyl 4-methyl-1-phenyl-1H-pyrazole-3-carboxylate
CID 21679695
Methyl 1-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 91700551
Dimethyl 1-(2-isopropylphenyl)-1H-pyrazole-3,4-dicarboxylate
CID 24208954
ethyl 4-[(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
CID 42962777

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate (CID 107344538) is methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2c(F)cccc2F)cc1N.
What is the InChIKey of methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is YEYCRQNISQLXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-19-12(18)11-10(15)6-17(16-11)5-7-8(13)3-2-4-9(7)14/h2-4,6H,5,15H2,1H3.
What are the key properties of methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 267.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(2,6-difluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).