1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine

C17H18FN3S — CID 46994238

IUPAC1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C17H18FN3S/c1-12-7-8-22-16(12)11-21(2)10-14-9-19-20-17(14)13-3-5-15(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyUISHKAUNSYKSSQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.22
Rot. Bonds5

About 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine

1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine (PubChem CID 46994238) has the molecular formula C17H18FN3S and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine
PubChem CID46994238
Molecular FormulaC17H18FN3S
Molecular Weight315.42 g/mol
Exact Mass315.12
IUPAC Name1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C17H18FN3S/c1-12-7-8-22-16(12)11-21(2)10-14-9-19-20-17(14)13-3-5-15(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,20)
InChIKeyUISHKAUNSYKSSQ-UHFFFAOYSA-N
XLogP4.22
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine (CID 46994238) is 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine is Cc1ccsc1CN(C)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is UISHKAUNSYKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3S/c1-12-7-8-22-16(12)11-21(2)10-14-9-19-20-17(14)13-3-5-15(18)6-4-13/h3-9H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine?
1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 315.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 46994238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).