N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide

C14H17N5O2 — CID 106041082

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESCc1c(CNC(=O)c2ccc(/C(N)=N/O)cc2)cnn1C
InChIInChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)7-16-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeyPDQRZAUXZMZBDC-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.75
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide (PubChem CID 106041082) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
PubChem CID106041082
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
SMILESCc1c(CNC(=O)c2ccc(/C(N)=N/O)cc2)cnn1C
InChIInChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)7-16-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeyPDQRZAUXZMZBDC-UHFFFAOYSA-N
XLogP0.75
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.75
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

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 76932662
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 102978759
6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 103861052
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106032758
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-hydroxyiminopropanamide
CID 106041077
5-carbamothioyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2-carboxamide
CID 106035328
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 79523593
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-hydrazinylpyridazine-3-carboxamide
CID 114139707
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 79569429
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,5-difluoro-4-hydrazinylbenzamide
CID 106040107
4-[(2,4-dichlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19571726
3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106033800

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide (CID 106041082) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide is Cc1c(CNC(=O)c2ccc(/C(N)=N/O)cc2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
The InChIKey is PDQRZAUXZMZBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)7-16-14(20)11-5-3-10(4-6-11)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide has a molecular weight of 287.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide is sourced from PubChem (CID 106041082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).