1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide

C17H23F2N5O — CID 123453137

IUPAC1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(Cc2c(F)cc(OCC)cc2F)c(N(C)CC)c1C
InChIInChI=1S/C17H23F2N5O/c1-5-23(4)17-10(3)15(16(20)21)22-24(17)9-12-13(18)7-11(25-6-2)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H3,20,21)
InChIKeySZGYADVQPYOHRE-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.66
Rot. Bonds7

About 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide

1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide (PubChem CID 123453137) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide.

Molecular Properties

Compound Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide
PubChem CID123453137
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(Cc2c(F)cc(OCC)cc2F)c(N(C)CC)c1C
InChIInChI=1S/C17H23F2N5O/c1-5-23(4)17-10(3)15(16(20)21)22-24(17)9-12-13(18)7-11(25-6-2)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H3,20,21)
InChIKeySZGYADVQPYOHRE-UHFFFAOYSA-N
XLogP2.66
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl(methyl)amino]-3,5-difluorobenzenecarboximidamide
CID 81293235
1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridine-3-carboximidamide
CID 169021002
3-[(4-fluorophenyl)methyl-methylamino]pyrazine-2-carboximidamide
CID 62684888
3-bromo-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridine
CID 130437935
3-ethoxypyrazine-2-carboximidamide
CID 62685584
4-(diethylamino)-3,5-difluorobenzenecarboximidamide
CID 81293229
5-[(4-fluorophenyl)methyl-methylamino]-1,3-dimethylpyrazole-4-carboximidamide
CID 63752380
3-(3-ethoxyphenoxy)pyrazine-2-carboximidamide
CID 62684399
2-[ethyl(methyl)amino]-6-methylpyridine-4-carboximidamide
CID 114768868
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034
3-[butyl(methyl)amino]pyrazine-2-carboximidamide
CID 62684705
5-[5-[(1Z)-buta-1,3-dienyl]-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-2-(2-methoxyethyl)-1,2,4-triazol-3-amine
CID 129253136

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide?
The IUPAC name of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide (CID 123453137) is 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide.
What is the SMILES notation for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide?
The canonical SMILES for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide is [H]/N=C(\N)c1nn(Cc2c(F)cc(OCC)cc2F)c(N(C)CC)c1C.
What is the InChIKey of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide?
The InChIKey is SZGYADVQPYOHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-5-23(4)17-10(3)15(16(20)21)22-24(17)9-12-13(18)7-11(25-6-2)8-14(12)19/h7-8H,5-6,9H2,1-4H3,(H3,20,21).
What are the key properties of 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide?
1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide has a molecular weight of 351.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-[ethyl(methyl)amino]-4-methylpyrazole-3-carboximidamide is sourced from PubChem (CID 123453137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).