5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide

C13H15ClN4O2 — CID 116801481

IUPAC5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
SMILESCC(C)n1cc(Oc2ccc(Cl)cc2/C(N)=N/O)cn1
InChIInChI=1S/C13H15ClN4O2/c1-8(2)18-7-10(6-16-18)20-12-4-3-9(14)5-11(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17)
InChIKeyKZHKSNYQQAJBLO-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.00
Rot. Bonds4

About 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide

5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide (PubChem CID 116801481) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
PubChem CID116801481
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
SMILESCC(C)n1cc(Oc2ccc(Cl)cc2/C(N)=N/O)cn1
InChIInChI=1S/C13H15ClN4O2/c1-8(2)18-7-10(6-16-18)20-12-4-3-9(14)5-11(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17)
InChIKeyKZHKSNYQQAJBLO-UHFFFAOYSA-N
XLogP3.00
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-chloro-N'-hydroxy-2-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 76997856
N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxypyridine-4-carboximidamide
CID 136932356
N'-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801466
5-bromo-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarbothioamide
CID 114892301
4-chloro-2-(1-ethylpyrazol-4-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 116801391
N'-hydroxy-4-(1-propan-2-ylpyrazol-4-yl)oxypyridine-2-carboximidamide
CID 136932357
3,6-dichloro-4-(1-propan-2-ylpyrazol-4-yl)oxypyridazine
CID 116801133
(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 114859083
2-[2-[4-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]pyrimidin-5-yl]ethanamine
CID 167429894
5-chloro-N'-hydroxy-2-pentan-2-yloxybenzenecarboximidamide
CID 102982026
5-chloro-2-(2-chloro-4-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 76953392
2-(4-bromo-3-fluorophenoxy)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 77059489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide?
The IUPAC name of 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide (CID 116801481) is 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide is CC(C)n1cc(Oc2ccc(Cl)cc2/C(N)=N/O)cn1.
What is the InChIKey of 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide?
The InChIKey is KZHKSNYQQAJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8(2)18-7-10(6-16-18)20-12-4-3-9(14)5-11(12)13(15)17-19/h3-8,19H,1-2H3,(H2,15,17).
What are the key properties of 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide?
5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide has a molecular weight of 294.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide is sourced from PubChem (CID 116801481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).