N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H17F3N4O — CID 80682889

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1cc(CCNC(=O)C2(C(F)(F)F)CCNC2)cn1
InChIInChI=1S/C12H17F3N4O/c1-19-7-9(6-18-19)2-4-17-10(20)11(12(13,14)15)3-5-16-8-11/h6-7,16H,2-5,8H2,1H3,(H,17,20)
InChIKeyCEIZMLSJLCSWJL-UHFFFAOYSA-N
MW290.29 g/mol
LogP0.62
Rot. Bonds4

About N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 80682889) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID80682889
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCn1cc(CCNC(=O)C2(C(F)(F)F)CCNC2)cn1
InChIInChI=1S/C12H17F3N4O/c1-19-7-9(6-18-19)2-4-17-10(20)11(12(13,14)15)3-5-16-8-11/h6-7,16H,2-5,8H2,1H3,(H,17,20)
InChIKeyCEIZMLSJLCSWJL-UHFFFAOYSA-N
XLogP0.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 80682889) is N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is Cn1cc(CCNC(=O)C2(C(F)(F)F)CCNC2)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is CEIZMLSJLCSWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-19-7-9(6-18-19)2-4-17-10(20)11(12(13,14)15)3-5-16-8-11/h6-7,16H,2-5,8H2,1H3,(H,17,20).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 80682889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).