1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole

C23H28F3N5O — CID 110261455

IUPAC1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
SMILESCCn1cc(CN2CCC(c3cc(CCOc4ccc(C(F)(F)F)cc4)[nH]n3)C2)c(C)n1
InChIInChI=1S/C23H28F3N5O/c1-3-31-15-18(16(2)29-31)14-30-10-8-17(13-30)22-12-20(27-28-22)9-11-32-21-6-4-19(5-7-21)23(24,25)26/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,27,28)
InChIKeySTIDTHZDJSFBBP-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.56
Rot. Bonds8

About 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole

1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 110261455) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
PubChem CID110261455
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
SMILESCCn1cc(CN2CCC(c3cc(CCOc4ccc(C(F)(F)F)cc4)[nH]n3)C2)c(C)n1
InChIInChI=1S/C23H28F3N5O/c1-3-31-15-18(16(2)29-31)14-30-10-8-17(13-30)22-12-20(27-28-22)9-11-32-21-6-4-19(5-7-21)23(24,25)26/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,27,28)
InChIKeySTIDTHZDJSFBBP-UHFFFAOYSA-N
XLogP4.56
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (CID 110261455) is 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is CCn1cc(CN2CCC(c3cc(CCOc4ccc(C(F)(F)F)cc4)[nH]n3)C2)c(C)n1.
What is the InChIKey of 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is STIDTHZDJSFBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-3-31-15-18(16(2)29-31)14-30-10-8-17(13-30)22-12-20(27-28-22)9-11-32-21-6-4-19(5-7-21)23(24,25)26/h4-7,12,15,17H,3,8-11,13-14H2,1-2H3,(H,27,28).
What are the key properties of 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 447.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 110261455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).