N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

C6H5ClF3N3O — CID 1478483

IUPACN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c1-13-5(7)3(2-11-14)4(12-13)6(8,9)10/h2,14H,1H3
InChIKeyDLPHSMVZPMWKEM-UHFFFAOYSA-N
MW227.57 g/mol
LogP1.90
Rot. Bonds1

About N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 1478483) has the molecular formula C6H5ClF3N3O and a molecular weight of 227.57 g/mol. Its IUPAC name is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID1478483
Molecular FormulaC6H5ClF3N3O
Molecular Weight227.57 g/mol
Exact Mass227.01
IUPAC NameN-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1Cl
InChIInChI=1S/C6H5ClF3N3O/c1-13-5(7)3(2-11-14)4(12-13)6(8,9)10/h2,14H,1H3
InChIKeyDLPHSMVZPMWKEM-UHFFFAOYSA-N
XLogP1.90
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 1478483) is N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is Cn1nc(C(F)(F)F)c(C=NO)c1Cl.
What is the InChIKey of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is DLPHSMVZPMWKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF3N3O/c1-13-5(7)3(2-11-14)4(12-13)6(8,9)10/h2,14H,1H3.
What are the key properties of N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 227.57 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 1478483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).