1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole

C16H18F3N3O — CID 100760944

IUPAC1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole
SMILESCn1ncc(COc2cccc(N3CCCC3)c2)c1C(F)(F)F
InChIInChI=1S/C16H18F3N3O/c1-21-15(16(17,18)19)12(10-20-21)11-23-14-6-4-5-13(9-14)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyYADMSDUNHRSODR-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.62
Rot. Bonds4

About 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole

1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole (PubChem CID 100760944) has the molecular formula C16H18F3N3O and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole
PubChem CID100760944
Molecular FormulaC16H18F3N3O
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole
SMILESCn1ncc(COc2cccc(N3CCCC3)c2)c1C(F)(F)F
InChIInChI=1S/C16H18F3N3O/c1-21-15(16(17,18)19)12(10-20-21)11-23-14-6-4-5-13(9-14)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyYADMSDUNHRSODR-UHFFFAOYSA-N
XLogP3.62
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 16189988
1-((1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl)methyl)-4-(3-methoxyphenyl)piperazine
CID 49862236
1-[3-[4-(2-Methylpyrazol-3-yl)phenoxy]propyl]piperidine
CID 56661468
1-(3-methoxyphenyl)-1H-pyrazole
CID 24888466
3-(4-Butoxyphenyl)-1-methylpyrazole
CID 11229979
3-[(2-Fluorophenoxy)methyl]-1-[(2-methylpyrazol-3-yl)methyl]piperidine
CID 46981141
1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 75389920
1-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]methanamine
CID 56903088
5-Butyl-1-[(4-methoxyphenyl)methyl]pyrazole
CID 10083201
4-[(2-fluorophenoxy)methyl]-1-phenyl-1H-pyrazole
CID 801070
4-Methyl-5-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 117879966

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole (CID 100760944) is 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole is Cn1ncc(COc2cccc(N3CCCC3)c2)c1C(F)(F)F.
What is the InChIKey of 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole?
The InChIKey is YADMSDUNHRSODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O/c1-21-15(16(17,18)19)12(10-20-21)11-23-14-6-4-5-13(9-14)22-7-2-3-8-22/h4-6,9-10H,2-3,7-8,11H2,1H3.
What are the key properties of 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole?
1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole has a molecular weight of 325.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-pyrrolidin-1-ylphenoxy)methyl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 100760944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).