4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide

C12H10ClF3N4O — CID 77037627

IUPAC4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nn(-c2ccc(C(N)=NO)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O/c1-6-10(13)5-20(18-6)7-2-3-8(11(17)19-21)9(4-7)12(14,15)16/h2-5,21H,1H3,(H2,17,19)
InChIKeyAPFIGYDGZPVFGE-UHFFFAOYSA-N
MW318.69 g/mol
LogP2.95
Rot. Bonds2

About 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide

4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 77037627) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID77037627
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1nn(-c2ccc(C(N)=NO)c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C12H10ClF3N4O/c1-6-10(13)5-20(18-6)7-2-3-8(11(17)19-21)9(4-7)12(14,15)16/h2-5,21H,1H3,(H2,17,19)
InChIKeyAPFIGYDGZPVFGE-UHFFFAOYSA-N
XLogP2.95
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 52.95
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-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide (CID 77037627) is 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide is Cc1nn(-c2ccc(C(N)=NO)c(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is APFIGYDGZPVFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c1-6-10(13)5-20(18-6)7-2-3-8(11(17)19-21)9(4-7)12(14,15)16/h2-5,21H,1H3,(H2,17,19).
What are the key properties of 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide?
4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 318.69 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylpyrazol-1-yl)-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 77037627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).