1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

C16H18FN5O2 — CID 42195343

IUPAC1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2nonc2C)c(F)c1
InChIInChI=1S/C16H18FN5O2/c1-10-15(21-24-20-10)9-22(2)8-11-7-18-19-16(11)13-5-4-12(23-3)6-14(13)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyKYNJCEGKVUZLCT-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.55
Rot. Bonds6

About 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (PubChem CID 42195343) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
PubChem CID42195343
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCOc1ccc(-c2[nH]ncc2CN(C)Cc2nonc2C)c(F)c1
InChIInChI=1S/C16H18FN5O2/c1-10-15(21-24-20-10)9-22(2)8-11-7-18-19-16(11)13-5-4-12(23-3)6-14(13)17/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyKYNJCEGKVUZLCT-UHFFFAOYSA-N
XLogP2.55
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (CID 42195343) is 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is COc1ccc(-c2[nH]ncc2CN(C)Cc2nonc2C)c(F)c1.
What is the InChIKey of 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is KYNJCEGKVUZLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-10-15(21-24-20-10)9-22(2)8-11-7-18-19-16(11)13-5-4-12(23-3)6-14(13)17/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 331.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 42195343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).