1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

C11H14F3N3O2 — CID 175204653

IUPAC1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCC(OC(=O)c1cc(C(F)(F)F)[nH]n1)N1CCCC1
InChIInChI=1S/C11H14F3N3O2/c1-7(17-4-2-3-5-17)19-10(18)8-6-9(16-15-8)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeySLAQDJAQELQXAJ-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.03
Rot. Bonds3

About 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (PubChem CID 175204653) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
PubChem CID175204653
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCC(OC(=O)c1cc(C(F)(F)F)[nH]n1)N1CCCC1
InChIInChI=1S/C11H14F3N3O2/c1-7(17-4-2-3-5-17)19-10(18)8-6-9(16-15-8)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeySLAQDJAQELQXAJ-UHFFFAOYSA-N
XLogP2.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
N,N-dimethyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 1229878
N-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbohydrazide
CID 178112245
N-(2,2-dimethylpropyl)-N-propan-2-yl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 58780744
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 146103274
(5-tert-butyl-1H-pyrazol-3-yl)-piperidin-1-ylmethanone
CID 110848778
[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 56867363
[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 70743043
1-oxa-9-azaspiro[4.6]undecan-9-yl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 74251216
1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]piperidine-4-carboxylic acid
CID 133054089
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 124751149
5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazole-3-carboxylic acid
CID 87941387

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (CID 175204653) is 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is CC(OC(=O)c1cc(C(F)(F)F)[nH]n1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is SLAQDJAQELQXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-7(17-4-2-3-5-17)19-10(18)8-6-9(16-15-8)11(12,13)14/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 277.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylethyl 5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 175204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).