1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea

C14H18F3N5O — CID 75522457

IUPAC1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea
SMILESN#CCCn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)12(10-4-1-2-5-10)20-13(23)19-11-6-9-22(21-11)8-3-7-18/h6,9-10,12H,1-5,8H2,(H2,19,20,21,23)
InChIKeyWWJCVYKKMQLRRA-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.04
Rot. Bonds5

About 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea

1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea (PubChem CID 75522457) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea
PubChem CID75522457
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC Name1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea
SMILESN#CCCn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1
InChIInChI=1S/C14H18F3N5O/c15-14(16,17)12(10-4-1-2-5-10)20-13(23)19-11-6-9-22(21-11)8-3-7-18/h6,9-10,12H,1-5,8H2,(H2,19,20,21,23)
InChIKeyWWJCVYKKMQLRRA-UHFFFAOYSA-N
XLogP3.04
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea (CID 75522457) is 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea is N#CCCn1ccc(NC(=O)NC(C2CCCC2)C(F)(F)F)n1.
What is the InChIKey of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea?
The InChIKey is WWJCVYKKMQLRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c15-14(16,17)12(10-4-1-2-5-10)20-13(23)19-11-6-9-22(21-11)8-3-7-18/h6,9-10,12H,1-5,8H2,(H2,19,20,21,23).
What are the key properties of 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea?
1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea has a molecular weight of 329.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)pyrazol-3-yl]-3-(1-cyclopentyl-2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 75522457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).