N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine

C25H31FN4O — CID 26318553

IUPACN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C25H31FN4O/c1-28-14-6-7-19(15-28)16-29(2)17-21-18-30(24-9-5-4-8-23(24)26)27-25(21)20-10-12-22(31-3)13-11-20/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3/t19-/m0/s1
InChIKeyCMXPLLKRJSRDNL-IBGZPJMESA-N
MW422.55 g/mol
LogP4.46
Rot. Bonds7

About N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine

N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine (PubChem CID 26318553) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
PubChem CID26318553
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC NameN-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine
SMILESCOc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@H]2CCCN(C)C2)cc1
InChIInChI=1S/C25H31FN4O/c1-28-14-6-7-19(15-28)16-29(2)17-21-18-30(24-9-5-4-8-23(24)26)27-25(21)20-10-12-22(31-3)13-11-20/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3/t19-/m0/s1
InChIKeyCMXPLLKRJSRDNL-IBGZPJMESA-N
XLogP4.46
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]ethanol
CID 70734493
1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 45248945
(3R)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95863281
(3S)-1-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95863282
1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 25370859
1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-amine
CID 83205397
N-[(2,4-difluorophenyl)methyl]-1-[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 42392291
N-[(2,4-difluorophenyl)methyl]-1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 45242143
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 45192107
(4S)-1-ethyl-4-[[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 42525507
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 25381264
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
CID 29000140

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine?
The IUPAC name of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine (CID 26318553) is N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine?
The canonical SMILES for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine is COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)C[C@H]2CCCN(C)C2)cc1.
What is the InChIKey of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine?
The InChIKey is CMXPLLKRJSRDNL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31FN4O/c1-28-14-6-7-19(15-28)16-29(2)17-21-18-30(24-9-5-4-8-23(24)26)27-25(21)20-10-12-22(31-3)13-11-20/h4-5,8-13,18-19H,6-7,14-17H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine?
N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine has a molecular weight of 422.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-[(3S)-1-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 26318553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).