3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide

C14H17N5O2 — CID 77113197

IUPAC3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(N)=NO)c2)n(C)n1
InChIInChI=1S/C14H17N5O2/c1-3-10-8-12(19(2)17-10)14(20)16-11-6-4-5-9(7-11)13(15)18-21/h4-8,21H,3H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeySKIVGUNXSYSDKA-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.33
Rot. Bonds4

About 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide

3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 77113197) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID77113197
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)Nc2cccc(C(N)=NO)c2)n(C)n1
InChIInChI=1S/C14H17N5O2/c1-3-10-8-12(19(2)17-10)14(20)16-11-6-4-5-9(7-11)13(15)18-21/h4-8,21H,3H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeySKIVGUNXSYSDKA-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
N-(3-acetylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120934
3-ethyl-N-[3-(ethylaminomethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 66121147
3-ethyl-N-[3-[(3-ethyl-1-methylpyrazole-5-carbonyl)-methylamino]phenyl]-1-methylpyrazole-5-carboxamide
CID 138030778
N-(3-amino-4-methoxyphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120952
N-(2-aminophenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119915
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methylpyridine-3-carboxamide
CID 77072600
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930098
N-[3-(1-aminoethyl)phenyl]-1,3-diethylpyrazole-5-carboxamide
CID 66121775
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
N-(3-acetylphenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 61059268
N-(1-amino-1-hydroxyiminopropan-2-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 77113214

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide (CID 77113197) is 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)Nc2cccc(C(N)=NO)c2)n(C)n1.
What is the InChIKey of 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is SKIVGUNXSYSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-3-10-8-12(19(2)17-10)14(20)16-11-6-4-5-9(7-11)13(15)18-21/h4-8,21H,3H2,1-2H3,(H2,15,18)(H,16,20).
What are the key properties of 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide?
3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 77113197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).