N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide

C12H14FN5O — CID 154338549

IUPACN'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide
SMILESCOc1cc(C(N)=NN)nn1Cc1ccccc1F
InChIInChI=1S/C12H14FN5O/c1-19-11-6-10(12(14)16-15)17-18(11)7-8-4-2-3-5-9(8)13/h2-6H,7,15H2,1H3,(H2,14,16)
InChIKeyKSESYWCYKWQCTB-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.66
Rot. Bonds4

About N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide

N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide (PubChem CID 154338549) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide
PubChem CID154338549
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC NameN'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide
SMILESCOc1cc(C(N)=NN)nn1Cc1ccccc1F
InChIInChI=1S/C12H14FN5O/c1-19-11-6-10(12(14)16-15)17-18(11)7-8-4-2-3-5-9(8)13/h2-6H,7,15H2,1H3,(H2,14,16)
InChIKeyKSESYWCYKWQCTB-UHFFFAOYSA-N
XLogP0.66
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-pentoxypyrazole-3-carboximidamide
CID 135161179
1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboximidamide
CID 118962253
2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-amine
CID 118150396
methyl 1-[(2-fluorophenyl)methyl]-5-(methoxymethyl)pyrazole-3-carboxylate
CID 118962307
1-[(2-fluorophenyl)methyl]-5-methylsulfonylpyrazole-3-carboxylic acid
CID 118962863
1-benzyl-5-methoxypyrazole-3-carboximidamide
CID 118962272
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 1-[(2-fluorophenyl)methyl]-5-(methylamino)pyrazole-3-carboxylate
CID 142141989
1-[(2-fluorophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 22224479
1-[(2-fluorophenyl)methyl]-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 137155270
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
CID 118150757
5-[(3Z)-4-aminooxybuta-1,3-dien-2-yl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboximidamide
CID 87527800

Frequently Asked Questions

What is the IUPAC name of N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide?
The IUPAC name of N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide (CID 154338549) is N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide.
What is the SMILES notation for N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide?
The canonical SMILES for N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide is COc1cc(C(N)=NN)nn1Cc1ccccc1F.
What is the InChIKey of N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide?
The InChIKey is KSESYWCYKWQCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c1-19-11-6-10(12(14)16-15)17-18(11)7-8-4-2-3-5-9(8)13/h2-6H,7,15H2,1H3,(H2,14,16).
What are the key properties of N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide?
N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide has a molecular weight of 263.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-1-[(2-fluorophenyl)methyl]-5-methoxypyrazole-3-carboximidamide is sourced from PubChem (CID 154338549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).