4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide

C14H16F2N4O — CID 81286051

IUPAC4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1c(C)nn(-c2c(F)cc(C(N)=NO)cc2F)c1C
InChIInChI=1S/C14H16F2N4O/c1-4-10-7(2)18-20(8(10)3)13-11(15)5-9(6-12(13)16)14(17)19-21/h5-6,21H,4H2,1-3H3,(H2,17,19)
InChIKeyXYRNATVMKSXMTD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.42
Rot. Bonds3

About 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide

4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 81286051) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
PubChem CID81286051
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1c(C)nn(-c2c(F)cc(C(N)=NO)cc2F)c1C
InChIInChI=1S/C14H16F2N4O/c1-4-10-7(2)18-20(8(10)3)13-11(15)5-9(6-12(13)16)14(17)19-21/h5-6,21H,4H2,1-3H3,(H2,17,19)
InChIKeyXYRNATVMKSXMTD-UHFFFAOYSA-N
XLogP2.42
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide (CID 81286051) is 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide is CCc1c(C)nn(-c2c(F)cc(C(N)=NO)cc2F)c1C.
What is the InChIKey of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XYRNATVMKSXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O/c1-4-10-7(2)18-20(8(10)3)13-11(15)5-9(6-12(13)16)14(17)19-21/h5-6,21H,4H2,1-3H3,(H2,17,19).
What are the key properties of 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide?
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 294.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 81286051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).