3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide

C14H17N5O2 — CID 78982638

IUPAC3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCn1cc(CCNC(=O)c2cccc(/C(N)=N/O)c2)cn1
InChIInChI=1S/C14H17N5O2/c1-19-9-10(8-17-19)5-6-16-14(20)12-4-2-3-11(7-12)13(15)18-21/h2-4,7-9,21H,5-6H2,1H3,(H2,15,18)(H,16,20)
InChIKeyUSYIIKQNEBOJKJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.49
Rot. Bonds5

About 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide (PubChem CID 78982638) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
PubChem CID78982638
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
SMILESCn1cc(CCNC(=O)c2cccc(/C(N)=N/O)c2)cn1
InChIInChI=1S/C14H17N5O2/c1-19-9-10(8-17-19)5-6-16-14(20)12-4-2-3-11(7-12)13(15)18-21/h2-4,7-9,21H,5-6H2,1H3,(H2,15,18)(H,16,20)
InChIKeyUSYIIKQNEBOJKJ-UHFFFAOYSA-N
XLogP0.49
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.49
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-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
N'-hydroxy-3-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzenecarboximidamide
CID 103002972
3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 52869461
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
3-amino-4-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78984283
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
4-(ethylamino)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80690560
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
3-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 77046410
3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
CID 76904561

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide (CID 78982638) is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide is Cn1cc(CCNC(=O)c2cccc(/C(N)=N/O)c2)cn1.
What is the InChIKey of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide?
The InChIKey is USYIIKQNEBOJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-19-9-10(8-17-19)5-6-16-14(20)12-4-2-3-11(7-12)13(15)18-21/h2-4,7-9,21H,5-6H2,1H3,(H2,15,18)(H,16,20).
What are the key properties of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide?
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 287.32 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 78982638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).