N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

C17H14ClN3OS — CID 141088217

IUPACN-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2Cl)c1C=NO
InChIInChI=1S/C17H14ClN3OS/c1-12-14(11-19-22)17(23-16-10-6-5-9-15(16)18)21(20-12)13-7-3-2-4-8-13/h2-11,22H,1H3
InChIKeySSIZQZPGNCIURG-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.79
Rot. Bonds4

About N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 141088217) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID141088217
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC NameN-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2Cl)c1C=NO
InChIInChI=1S/C17H14ClN3OS/c1-12-14(11-19-22)17(23-16-10-6-5-9-15(16)18)21(20-12)13-7-3-2-4-8-13/h2-11,22H,1H3
InChIKeySSIZQZPGNCIURG-UHFFFAOYSA-N
XLogP4.79
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.79
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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Related Compounds

(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]hydroxylamine
CID 781091
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
CID 63801876
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
(E)-1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-phenylmethoxymethanimine
CID 46567036
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 57368886
[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
CID 63814128
(NE)-N-[[3,5-dimethyl-1-(3-methylphenyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 25220563

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 141088217) is N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is Cc1nn(-c2ccccc2)c(Sc2ccccc2Cl)c1C=NO.
What is the InChIKey of N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is SSIZQZPGNCIURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-12-14(11-19-22)17(23-16-10-6-5-9-15(16)18)21(20-12)13-7-3-2-4-8-13/h2-11,22H,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 343.84 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 141088217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).