1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea

C26H28F3N5O2 — CID 118128871

IUPAC1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CCOC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)36-15-14-33-16-21(18-8-3-1-4-9-18)23(17-33)30-25(35)31-24-20-12-7-13-22(20)32-34(24)19-10-5-2-6-11-19/h1-6,8-11,21,23H,7,12-17H2,(H2,30,31,35)
InChIKeyAMRJQXCVKABTNA-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.49
Rot. Bonds7

About 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea

1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea (PubChem CID 118128871) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
PubChem CID118128871
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
SMILESO=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CCOC(F)(F)F)CC1c1ccccc1
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)36-15-14-33-16-21(18-8-3-1-4-9-18)23(17-33)30-25(35)31-24-20-12-7-13-22(20)32-34(24)19-10-5-2-6-11-19/h1-6,8-11,21,23H,7,12-17H2,(H2,30,31,35)
InChIKeyAMRJQXCVKABTNA-UHFFFAOYSA-N
XLogP4.49
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea (CID 118128871) is 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea is O=C(Nc1c2c(nn1-c1ccccc1)CCC2)NC1CN(CCOC(F)(F)F)CC1c1ccccc1.
What is the InChIKey of 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea?
The InChIKey is AMRJQXCVKABTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c27-26(28,29)36-15-14-33-16-21(18-8-3-1-4-9-18)23(17-33)30-25(35)31-24-20-12-7-13-22(20)32-34(24)19-10-5-2-6-11-19/h1-6,8-11,21,23H,7,12-17H2,(H2,30,31,35).
What are the key properties of 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea?
1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea has a molecular weight of 499.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).