N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide

C13H15N5O2 — CID 76977810

IUPACN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C13H15N5O2/c1-18-11(5-6-16-18)13(19)15-8-9-3-2-4-10(7-9)12(14)17-20/h2-7,20H,8H2,1H3,(H2,14,17)(H,15,19)
InChIKeyCIAYOEYYBIEHQK-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.44
Rot. Bonds4

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 76977810) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID76977810
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC NameN-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C13H15N5O2/c1-18-11(5-6-16-18)13(19)15-8-9-3-2-4-10(7-9)12(14)17-20/h2-7,20H,8H2,1H3,(H2,14,17)(H,15,19)
InChIKeyCIAYOEYYBIEHQK-UHFFFAOYSA-N
XLogP0.44
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.44
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-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 107974233
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 76932654
3-[3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906079
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-iodobenzamide
CID 76932775
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-iodobenzamide
CID 76932753
N-[(4-hydroxyphenyl)methyl]-2-methylpyrazole-3-carboxamide
CID 113228891
N-ethyl-2-[[3-(N'-hydroxycarbamimidoyl)phenyl]methylamino]acetamide
CID 77030457
3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106033800
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methylphenyl)methyl]benzamide
CID 43156132

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide (CID 76977810) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NCc1cccc(C(N)=NO)c1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is CIAYOEYYBIEHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-18-11(5-6-16-18)13(19)15-8-9-3-2-4-10(7-9)12(14)17-20/h2-7,20H,8H2,1H3,(H2,14,17)(H,15,19).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 273.30 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 76977810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).