N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide

C13H13N5O2 — CID 104671989

IUPACN-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESN/C(=N/O)c1ccc(CNC(=O)c2ccnnc2)cc1
InChIInChI=1S/C13H13N5O2/c14-12(18-20)10-3-1-9(2-4-10)7-15-13(19)11-5-6-16-17-8-11/h1-6,8,20H,7H2,(H2,14,18)(H,15,19)
InChIKeyGOLAPBLRPUKWIL-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.50
Rot. Bonds4

About N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide

N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide (PubChem CID 104671989) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
PubChem CID104671989
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC NameN-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide
SMILESN/C(=N/O)c1ccc(CNC(=O)c2ccnnc2)cc1
InChIInChI=1S/C13H13N5O2/c14-12(18-20)10-3-1-9(2-4-10)7-15-13(19)11-5-6-16-17-8-11/h1-6,8,20H,7H2,(H2,14,18)(H,15,19)
InChIKeyGOLAPBLRPUKWIL-UHFFFAOYSA-N
XLogP0.50
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.50
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-(4-fluorophenyl)cyclobutyl]pyridazine-4-carboxamide
CID 137979757
N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carboxamide
CID 90772060
N-[2-(2-fluorophenyl)ethyl]pyridazine-4-carboxamide
CID 90865962
N-[2-(3-fluorophenyl)ethyl]pyridazine-4-carboxamide
CID 90931901
N-[3-[4-(2-fluorophenyl)phenyl]propyl]pyridazine-4-carboxamide
CID 138674315
N-[(2,3-difluorophenyl)methyl]pyridazine-4-carboxamide
CID 140084186
N-[[4-[(1,1,1-trifluorobutan-2-ylamino)methyl]phenyl]methyl]pyridazine-4-carboxamide
CID 171725663
N-benzylpyridazine-4-carboxamide
CID 10899961
N-(4-fluorobenzyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-4-yl]propanamide
CID 72894561
N-[2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carboxamide
CID 84599514
N-[(1S)-2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carboxamide
CID 97613516
N-[(1R)-2,2,2-trifluoro-1-[2-(trifluoromethyl)phenyl]ethyl]pyridazine-4-carboxamide
CID 97613517

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide?
The IUPAC name of N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide (CID 104671989) is N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide is N/C(=N/O)c1ccc(CNC(=O)c2ccnnc2)cc1.
What is the InChIKey of N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide?
The InChIKey is GOLAPBLRPUKWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-12(18-20)10-3-1-9(2-4-10)7-15-13(19)11-5-6-16-17-8-11/h1-6,8,20H,7H2,(H2,14,18)(H,15,19).
What are the key properties of N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide?
N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide has a molecular weight of 271.28 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyridazine-4-carboxamide is sourced from PubChem (CID 104671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).