3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide

C13H16ClN5O — CID 102667180

IUPAC3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESCn1cc(CNCc2ccc(/C(N)=N/O)cc2Cl)cn1
InChIInChI=1S/C13H16ClN5O/c1-19-8-9(6-17-19)5-16-7-11-3-2-10(4-12(11)14)13(15)18-20/h2-4,6,8,16,20H,5,7H2,1H3,(H2,15,18)
InChIKeyYDUDALYKVDTSPN-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.46
Rot. Bonds5

About 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 102667180) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID102667180
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
SMILESCn1cc(CNCc2ccc(/C(N)=N/O)cc2Cl)cn1
InChIInChI=1S/C13H16ClN5O/c1-19-8-9(6-17-19)5-16-7-11-3-2-10(4-12(11)14)13(15)18-20/h2-4,6,8,16,20H,5,7H2,1H3,(H2,15,18)
InChIKeyYDUDALYKVDTSPN-UHFFFAOYSA-N
XLogP1.46
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.46
H-Bond Donors ≤ 53
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

3-chloro-N'-hydroxy-4-[(pyridin-4-ylmethylamino)methyl]benzenecarboximidamide
CID 102667052
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
3-chloro-N'-hydroxy-4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 102667128
3-chloro-N'-hydroxy-4-[(2-hydroxyethylamino)methyl]benzenecarboximidamide
CID 102667080
3-chloro-N'-hydroxy-4-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]benzenecarboximidamide
CID 106019409
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 102667329
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
3-chloro-N'-hydroxy-4-[(2-morpholin-4-ylethylamino)methyl]benzenecarboximidamide
CID 102667040
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
3-chloro-N'-hydroxy-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106400084
3-chloro-N'-hydroxy-4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667163
3-chloro-N'-hydroxy-4-[(2-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
CID 102667377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide (CID 102667180) is 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide is Cn1cc(CNCc2ccc(/C(N)=N/O)cc2Cl)cn1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is YDUDALYKVDTSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-19-8-9(6-17-19)5-16-7-11-3-2-10(4-12(11)14)13(15)18-20/h2-4,6,8,16,20H,5,7H2,1H3,(H2,15,18).
What are the key properties of 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 293.76 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).