(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine

C13H13ClN4O2 — CID 135538082

IUPAC(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine
SMILESCO/N=C(C(/C)=N/O)\c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H13ClN4O2/c1-9(16-19)13(17-20-2)10-7-15-18(8-10)12-5-3-11(14)4-6-12/h3-8,19H,1-2H3/b16-9+,17-13-
InChIKeyKRAJPCCFJRTQCN-UTFQDXCBSA-N
MW292.73 g/mol
LogP2.73
Rot. Bonds4

About (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine

(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine (PubChem CID 135538082) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine
PubChem CID135538082
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine
SMILESCO/N=C(C(/C)=N/O)\c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H13ClN4O2/c1-9(16-19)13(17-20-2)10-7-15-18(8-10)12-5-3-11(14)4-6-12/h3-8,19H,1-2H3/b16-9+,17-13-
InChIKeyKRAJPCCFJRTQCN-UTFQDXCBSA-N
XLogP2.73
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(1Z)-1-(4-chlorophenyl)-1-methoxyiminopropan-2-ylidene]hydroxylamine
CID 135597868
1-(4-chlorophenyl)-4-(4-methylphenoxy)pyrazole
CID 117229529
1-[4-[4-[1-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55770613
1-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)pyrazole-4-carboxamide
CID 46488849
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 47046691
1-(4-chlorophenyl)-N-(3-ethoxypropyl)pyrazole-4-carboxamide
CID 50772943
1-(5,6-dichloro-3-pyridinyl)-1-N,2-N-dimethoxypropane-1,2-diimine
CID 59967580
1-(4-chlorophenyl)-4-ethenylpyrazole
CID 22001201
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate
CID 55776158
3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
CID 118409218
1-(4-chlorophenyl)-N-(3-hydroxy-4-methylpentyl)pyrazole-4-carboxamide
CID 111461412

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine (CID 135538082) is (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine is CO/N=C(C(/C)=N/O)\c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine?
The InChIKey is KRAJPCCFJRTQCN-UTFQDXCBSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-9(16-19)13(17-20-2)10-7-15-18(8-10)12-5-3-11(14)4-6-12/h3-8,19H,1-2H3/b16-9+,17-13-.
What are the key properties of (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine?
(NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine has a molecular weight of 292.73 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1E)-1-[1-(4-chlorophenyl)pyrazol-4-yl]-1-methoxyiminopropan-2-ylidene]hydroxylamine is sourced from PubChem (CID 135538082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).