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

C12H10F3N3OS — CID 1473682

IUPACN-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1Sc1ccccc1
InChIInChI=1S/C12H10F3N3OS/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3
InChIKeyNFNCDCCKXBHXQE-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.40
Rot. Bonds3

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

N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 1473682) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID1473682
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC NameN-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(C=NO)c1Sc1ccccc1
InChIInChI=1S/C12H10F3N3OS/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3
InChIKeyNFNCDCCKXBHXQE-UHFFFAOYSA-N
XLogP3.40
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 1473682) is N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is Cn1nc(C(F)(F)F)c(C=NO)c1Sc1ccccc1.
What is the InChIKey of N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is NFNCDCCKXBHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3.
What are the key properties of N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 301.29 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 1473682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).