3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide

C14H18ClN5O — CID 102667250

IUPAC3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(Cn1cccn1)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H18ClN5O/c1-10(9-20-6-2-5-18-20)17-8-12-4-3-11(7-13(12)15)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19)
InChIKeyNOTGUXGAECCBMZ-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.81
Rot. Bonds6

About 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide (PubChem CID 102667250) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
PubChem CID102667250
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
SMILESCC(Cn1cccn1)NCc1ccc(/C(N)=N/O)cc1Cl
InChIInChI=1S/C14H18ClN5O/c1-10(9-20-6-2-5-18-20)17-8-12-4-3-11(7-13(12)15)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19)
InChIKeyNOTGUXGAECCBMZ-UHFFFAOYSA-N
XLogP1.81
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.81
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

5-fluoro-N'-hydroxy-2-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide
CID 77031940
3-chloro-N'-hydroxy-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzenecarboximidamide
CID 102667374
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-chloro-4-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102667216
4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43791881
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propan-2-ylpropanamide
CID 102667428
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 102667329
2-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-ethyl-N-methylpropanamide
CID 103110690
3-chloro-N'-hydroxy-4-[[1-(1,3-thiazol-2-yl)propylamino]methyl]benzenecarboximidamide
CID 102667261
3-chloro-N'-hydroxy-4-[(5-methylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 102667560
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-N'-hydroxy-4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 102667263

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide (CID 102667250) is 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide is CC(Cn1cccn1)NCc1ccc(/C(N)=N/O)cc1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
The InChIKey is NOTGUXGAECCBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-10(9-20-6-2-5-18-20)17-8-12-4-3-11(7-13(12)15)14(16)19-21/h2-7,10,17,21H,8-9H2,1H3,(H2,16,19).
What are the key properties of 3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide has a molecular weight of 307.79 g/mol, XLogP of 1.81, 6 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-pyrazol-1-ylpropan-2-ylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).