N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide

C14H17N5O2 — CID 76932662

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C(N)=NO)cc2)cnn1C
InChIInChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)14(20)16-7-10-3-5-11(6-4-10)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeyXZDMPYMVXAHYTF-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.75
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 76932662) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID76932662
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(C(N)=NO)cc2)cnn1C
InChIInChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)14(20)16-7-10-3-5-11(6-4-10)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20)
InChIKeyXZDMPYMVXAHYTF-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-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106041082
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844
N-[(3,4-dimethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 51305032
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
N-(3-amino-3-hydroxyimino-2-methylpropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 76952766
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
CID 104671989
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-6-methylpyridine-2-carboxamide
CID 76939160
N-[(3,4-diethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474027
N-(1,3-benzodioxol-5-ylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 5154058
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2H-triazole-4-carboxamide
CID 78981160
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
1,5-dimethyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 87047264

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide (CID 76932662) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(C(N)=NO)cc2)cnn1C.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is XZDMPYMVXAHYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-9-12(8-17-19(9)2)14(20)16-7-10-3-5-11(6-4-10)13(15)18-21/h3-6,8,21H,7H2,1-2H3,(H2,15,18)(H,16,20).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide 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-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 76932662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).