2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine

C20H22F3N5O — CID 166384433

IUPAC2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine
SMILESCn1cc(C2CC(NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)CCO2)cn1
InChIInChI=1S/C20H22F3N5O/c1-27-13-15(12-25-27)18-10-16(7-9-29-18)24-11-14-2-4-17(5-3-14)28-8-6-19(26-28)20(21,22)23/h2-6,8,12-13,16,18,24H,7,9-11H2,1H3
InChIKeyOVBJTDDFGNAMFH-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.63
Rot. Bonds5

About 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine

2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine (PubChem CID 166384433) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine
PubChem CID166384433
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine
SMILESCn1cc(C2CC(NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)CCO2)cn1
InChIInChI=1S/C20H22F3N5O/c1-27-13-15(12-25-27)18-10-16(7-9-29-18)24-11-14-2-4-17(5-3-14)28-8-6-19(26-28)20(21,22)23/h2-6,8,12-13,16,18,24H,7,9-11H2,1H3
InChIKeyOVBJTDDFGNAMFH-UHFFFAOYSA-N
XLogP3.63
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-amine
CID 45167612
1-[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 71873015
N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 72124390
[1-(5-fluoropyridin-2-yl)ethyl]({[(2S,3R)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)oxolan-3-yl]methyl})amine
CID 137879067
cis-(1S,3R)-3-fluoro-N-[[4-(methoxymethyl)-1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methyl]cyclopentan-1-amine
CID 68685173
4-methoxy-N-[1-[4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]butan-1-amine
CID 89354162
4-[2-[2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-2H-1,3-oxazol-3-yl]ethyl]aniline
CID 150448894
2-[1,3-Bis(4-fluorophenyl)pyrazol-4-yl]-2,3-dihydro-1,3-oxazole
CID 152638999
2-[4-[[1-(2,2-Difluoroethyl)pyrazol-3-yl]methyl]phenyl]morpholine
CID 160698424
5-[[1-(Cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole
CID 164718542
5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164718614
1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-(trifluoromethyl)pyrazole
CID 164718660

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine (CID 166384433) is 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine is Cn1cc(C2CC(NCc3ccc(-n4ccc(C(F)(F)F)n4)cc3)CCO2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine?
The InChIKey is OVBJTDDFGNAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-27-13-15(12-25-27)18-10-16(7-9-29-18)24-11-14-2-4-17(5-3-14)28-8-6-19(26-28)20(21,22)23/h2-6,8,12-13,16,18,24H,7,9-11H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine?
2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine has a molecular weight of 405.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 166384433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).