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

C22H26F3N5O — CID 110261390

IUPAC1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
SMILESCc1nn(C)cc1CN1CCC(c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1
InChIInChI=1S/C22H26F3N5O/c1-15-17(12-29(2)28-15)14-30-9-7-16(13-30)21-11-19(26-27-21)8-10-31-20-5-3-18(4-6-20)22(23,24)25/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,26,27)
InChIKeyLYVCCSCZJDKELJ-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.08
Rot. Bonds7

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

1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (PubChem CID 110261390) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
PubChem CID110261390
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole
SMILESCc1nn(C)cc1CN1CCC(c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1
InChIInChI=1S/C22H26F3N5O/c1-15-17(12-29(2)28-15)14-30-9-7-16(13-30)21-11-19(26-27-21)8-10-31-20-5-3-18(4-6-20)22(23,24)25/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,26,27)
InChIKeyLYVCCSCZJDKELJ-UHFFFAOYSA-N
XLogP4.08
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole (CID 110261390) is 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is Cc1nn(C)cc1CN1CCC(c2cc(CCOc3ccc(C(F)(F)F)cc3)[nH]n2)C1.
What is the InChIKey of 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is LYVCCSCZJDKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-15-17(12-29(2)28-15)14-30-9-7-16(13-30)21-11-19(26-27-21)8-10-31-20-5-3-18(4-6-20)22(23,24)25/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,26,27).
What are the key properties of 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole?
1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 433.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[3-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 110261390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).