N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide

C12H10FN5O2 — CID 136905916

IUPACN-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
SMILESN/C(=N/O)c1cc(NC(=O)c2ccnnc2)ccc1F
InChIInChI=1S/C12H10FN5O2/c13-10-2-1-8(5-9(10)11(14)18-20)17-12(19)7-3-4-15-16-6-7/h1-6,20H,(H2,14,18)(H,17,19)
InChIKeyJRJWUWIIBUSTKU-UHFFFAOYSA-N
MW275.24 g/mol
LogP0.96
Rot. Bonds3

About N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide

N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide (PubChem CID 136905916) has the molecular formula C12H10FN5O2 and a molecular weight of 275.24 g/mol. Its IUPAC name is N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
PubChem CID136905916
Molecular FormulaC12H10FN5O2
Molecular Weight275.24 g/mol
Exact Mass275.08
IUPAC NameN-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide
SMILESN/C(=N/O)c1cc(NC(=O)c2ccnnc2)ccc1F
InChIInChI=1S/C12H10FN5O2/c13-10-2-1-8(5-9(10)11(14)18-20)17-12(19)7-3-4-15-16-6-7/h1-6,20H,(H2,14,18)(H,17,19)
InChIKeyJRJWUWIIBUSTKU-UHFFFAOYSA-N
XLogP0.96
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 50.96
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

4-fluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76939474
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylpropanamide
CID 62317574
propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 62315641
2,5-dibromo-N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiophene-3-carboxamide
CID 107965169
2-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 55057495
4,4,4-trifluoro-N-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]butanamide
CID 77099519
3-ethyl-N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]thiophene-2-carboxamide
CID 79975885
1-[4-fluoro-3-(N'-hydroxycarbamimidoyl)phenyl]-3-propylurea
CID 76939353
2-bromo-N-(3-carbamoyl-4-fluorophenyl)pyridine-4-carboxamide
CID 103754415
N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-4-methoxythiophene-2-carboxamide
CID 81119743
N-(3,4-dicyanophenyl)pyridazine-4-carboxamide
CID 103944391
2-fluoro-N'-hydroxy-5-(sulfamoylamino)benzenecarboximidamide
CID 114959563

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide?
The IUPAC name of N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide (CID 136905916) is N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide is N/C(=N/O)c1cc(NC(=O)c2ccnnc2)ccc1F.
What is the InChIKey of N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide?
The InChIKey is JRJWUWIIBUSTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5O2/c13-10-2-1-8(5-9(10)11(14)18-20)17-12(19)7-3-4-15-16-6-7/h1-6,20H,(H2,14,18)(H,17,19).
What are the key properties of N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide?
N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide has a molecular weight of 275.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[(E)-N'-hydroxycarbamimidoyl]phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 136905916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).