N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide

C12H12FN5O2 — CID 107974143

IUPACN-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(F)c2/C(N)=N/O)c1
InChIInChI=1S/C12H12FN5O2/c1-18-5-9(15-6-18)12(19)16-8-4-2-3-7(13)10(8)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyKQRAJANFIZOSLR-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.91
Rot. Bonds3

About N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide

N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 107974143) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide
PubChem CID107974143
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC NameN-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)Nc2cccc(F)c2/C(N)=N/O)c1
InChIInChI=1S/C12H12FN5O2/c1-18-5-9(15-6-18)12(19)16-8-4-2-3-7(13)10(8)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyKQRAJANFIZOSLR-UHFFFAOYSA-N
XLogP0.91
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.91
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

1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972606
N-[2-(1-chloroethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975038
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]piperidine-1-carboxamide
CID 79156097
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylimidazole-4-carboxamide
CID 107974233
N-[2-(1-bromoethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107975155
methyl 2-[(1-methylimidazole-4-carbonyl)amino]benzoate
CID 103858088
N-(4-amino-3-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 114022445
N-(2-bromo-5-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 103860189
N-[3-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]oxane-4-carboxamide
CID 76977160
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 107800757
(2,3-difluorophenyl)-(1-methylimidazol-4-yl)methanone
CID 107976884
N-(4-amino-2-chlorophenyl)-1-methylimidazole-4-carboxamide
CID 114022425

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide (CID 107974143) is N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)Nc2cccc(F)c2/C(N)=N/O)c1.
What is the InChIKey of N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide?
The InChIKey is KQRAJANFIZOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-18-5-9(15-6-18)12(19)16-8-4-2-3-7(13)10(8)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19).
What are the key properties of N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide?
N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 277.26 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).