N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide

C14H17N5O2 — CID 107800757

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)n(C)n1
InChIInChI=1S/C14H17N5O2/c1-8-5-4-6-10(12(8)13(15)18-21)16-14(20)11-7-9(2)17-19(11)3/h4-7,21H,1-3H3,(H2,15,18)(H,16,20)
InChIKeyMJZBNINPNYTDTI-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.38
Rot. Bonds3

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 107800757) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID107800757
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)n(C)n1
InChIInChI=1S/C14H17N5O2/c1-8-5-4-6-10(12(8)13(15)18-21)16-14(20)11-7-9(2)17-19(11)3/h4-7,21H,1-3H3,(H2,15,18)(H,16,20)
InChIKeyMJZBNINPNYTDTI-UHFFFAOYSA-N
XLogP1.38
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.38
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-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 77112237
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107800749
2-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128180
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842
N-(5-bromo-2-methylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61061508
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
1,1-diethyl-3-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]urea
CID 107800954
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2-methoxyacetamide
CID 107800785
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
N-(3-amino-3-hydroxyiminopropyl)-2,5-dimethylpyrazole-3-carboxamide
CID 77112141
N'-hydroxy-2,6-dimethylbenzenecarboximidamide
CID 6299742

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide (CID 107800757) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)n(C)n1.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is MJZBNINPNYTDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-8-5-4-6-10(12(8)13(15)18-21)16-14(20)11-7-9(2)17-19(11)3/h4-7,21H,1-3H3,(H2,15,18)(H,16,20).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 107800757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).