1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone

C12H11F2N3O — CID 82919912

IUPAC1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
SMILESCn1ncc(C(=O)Cc2ccc(F)c(F)c2)c1N
InChIInChI=1S/C12H11F2N3O/c1-17-12(15)8(6-16-17)11(18)5-7-2-3-9(13)10(14)4-7/h2-4,6H,5,15H2,1H3
InChIKeyLQRBIXIQSJNVPR-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.71
Rot. Bonds3

About 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone

1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone (PubChem CID 82919912) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
PubChem CID82919912
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
SMILESCn1ncc(C(=O)Cc2ccc(F)c(F)c2)c1N
InChIInChI=1S/C12H11F2N3O/c1-17-12(15)8(6-16-17)11(18)5-7-2-3-9(13)10(14)4-7/h2-4,6H,5,15H2,1H3
InChIKeyLQRBIXIQSJNVPR-UHFFFAOYSA-N
XLogP1.71
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(phenyl)methanone
CID 11565393
4-benzoyl-1-(2-fluorophenyl)-1H-pyrazol-5-amine
CID 11673569
4-benzoyl-1-(3-fluorophenyl)-1H-pyrazol-5-amine
CID 11565394
4-benzoyl-1-methyl-1H-pyrazole
CID 13334060
(5-Amino-1,3-dimethylpyrazol-4-yl)-(2-fluorophenyl)methanone
CID 35765
(1,3-Dimethyl-5-(methylamino)-1H-pyrazol-4-yl)(2-fluorophenyl)methanone
CID 42019
(5-Amino-3-ethyl-1-methylpyrazol-4-yl)-(2-fluorophenyl)methanone
CID 24971946
(5-Amino-3-ethyl-1-methylpyrazol-4-yl)-phenylmethanone
CID 44279195
(5-Amino-1,3-dimethylpyrazol-4-yl)-phenylmethanone
CID 44279538
(5-Amino-1,3-dimethylpyrazol-4-yl)-(2-methylphenyl)methanone
CID 14626653
(5-Amino-3-methyl-1-propylpyrazol-4-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 44278963
(5-Amino-3-ethyl-1-methylpyrazol-4-yl)-(3-fluorophenyl)methanone
CID 44279169

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone (CID 82919912) is 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone is Cn1ncc(C(=O)Cc2ccc(F)c(F)c2)c1N.
What is the InChIKey of 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone?
The InChIKey is LQRBIXIQSJNVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-17-12(15)8(6-16-17)11(18)5-7-2-3-9(13)10(14)4-7/h2-4,6H,5,15H2,1H3.
What are the key properties of 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone?
1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone has a molecular weight of 251.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 82919912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).