1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole

C14H21F3N2O2 — CID 126764377

IUPAC1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(C)CCO1
InChIInChI=1S/C14H21F3N2O2/c1-10-4-7-21-12(8-10)11-9-13(14(15,16)17)18-19(11)5-3-6-20-2/h9-10,12H,3-8H2,1-2H3
InChIKeyNRDKJEIESKSUEP-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.43
Rot. Bonds5

About 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole

1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 126764377) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
PubChem CID126764377
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole
SMILESCOCCCn1nc(C(F)(F)F)cc1C1CC(C)CCO1
InChIInChI=1S/C14H21F3N2O2/c1-10-4-7-21-12(8-10)11-9-13(14(15,16)17)18-19(11)5-3-6-20-2/h9-10,12H,3-8H2,1-2H3
InChIKeyNRDKJEIESKSUEP-UHFFFAOYSA-N
XLogP3.43
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

rac-[(2R,3S)-2-(1-ethyl-1H-pyrazol-5-yl)oxan-3-yl]methanamine
CID 122164258
rac-[(2R,3S)-2-(1-methyl-1H-pyrazol-5-yl)oxan-3-yl]methanamine
CID 122164438
3-Cyclopropyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155512954
3-Cyclopentyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155519188
5-(1,4-Dioxaspiro[4.5]decan-3-yl)-1-methyl-3-propan-2-ylpyrazole
CID 155538187
3-Cyclohexyl-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155541838
[(2R,3S)-2-(1-ethyl-1H-pyrazol-5-yl)oxan-3-yl]methanol
CID 122155892
3-Cyclopropyl-5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylpyrazole
CID 58044357
3-Cyclopropyl-5-(1,1-difluoropropoxymethyl)-1-methylpyrazole
CID 90124946
7-methyl-1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazole
CID 90162029
3-(1,1-Difluoroethyl)-5-(methoxymethyl)-1-propan-2-ylpyrazole
CID 90162097
1-ethyl-7-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
CID 118357774

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole (CID 126764377) is 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole is COCCCn1nc(C(F)(F)F)cc1C1CC(C)CCO1.
What is the InChIKey of 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is NRDKJEIESKSUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-10-4-7-21-12(8-10)11-9-13(14(15,16)17)18-19(11)5-3-6-20-2/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole?
1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 306.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-5-(4-methyloxan-2-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 126764377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).