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

C12H12FN5O2 — CID 82685683

IUPACN-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)cc2/C(N)=N/O)cn1
InChIInChI=1S/C12H12FN5O2/c1-18-6-7(5-15-18)12(19)16-10-3-2-8(13)4-9(10)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyPAKCBBMVKGLCNT-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.91
Rot. Bonds3

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

N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide (PubChem CID 82685683) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
PubChem CID82685683
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC NameN-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc(F)cc2/C(N)=N/O)cn1
InChIInChI=1S/C12H12FN5O2/c1-18-6-7(5-15-18)12(19)16-10-3-2-8(13)4-9(10)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19)
InChIKeyPAKCBBMVKGLCNT-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

N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
N-[2-bromo-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 107790494
N-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
N-(4-bromo-2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 82703356
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 82685689
N-(2-carbamothioylphenyl)-1-methylpyrazole-4-carboxamide
CID 28742886
N-(2-amino-4-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 28742303
N-(4-hydroxy-2-methylsulfanylphenyl)-1-methylpyrazole-4-carboxamide
CID 91653086
N-[4-fluoro-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopentanecarboxamide
CID 82685115
5-fluoro-N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methylbenzamide
CID 76932769
3-fluoro-4-[(1-methylpyrazole-4-carbonyl)amino]benzenesulfonyl chloride
CID 43101403
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide (CID 82685683) is N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc(F)cc2/C(N)=N/O)cn1.
What is the InChIKey of N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is PAKCBBMVKGLCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-18-6-7(5-15-18)12(19)16-10-3-2-8(13)4-9(10)11(14)17-20/h2-6,20H,1H3,(H2,14,17)(H,16,19).
What are the key properties of N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide?
N-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-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-[4-fluoro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 82685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).