methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate

C30H25F3N6O3 — CID 118374817

IUPACmethyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(C(=O)OC)nn3)cc2)n1
InChIInChI=1S/C30H25F3N6O3/c1-34-28(40)16-11-23-17-27(21-5-3-19(4-6-21)20-7-9-22(10-8-20)30(31,32)33)39(36-23)25-14-12-24(13-15-25)38-18-26(35-37-38)29(41)42-2/h3-10,12-15,17-18H,11,16H2,1-2H3,(H,34,40)
InChIKeyQWIPZHSWBUEVGU-UHFFFAOYSA-N
MW574.56 g/mol
LogP5.27
Rot. Bonds8

About methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate

methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate (PubChem CID 118374817) has the molecular formula C30H25F3N6O3 and a molecular weight of 574.56 g/mol. Its IUPAC name is methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate
PubChem CID118374817
Molecular FormulaC30H25F3N6O3
Molecular Weight574.56 g/mol
Exact Mass574.19
IUPAC Namemethyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(C(=O)OC)nn3)cc2)n1
InChIInChI=1S/C30H25F3N6O3/c1-34-28(40)16-11-23-17-27(21-5-3-19(4-6-21)20-7-9-22(10-8-20)30(31,32)33)39(36-23)25-14-12-24(13-15-25)38-18-26(35-37-38)29(41)42-2/h3-10,12-15,17-18H,11,16H2,1-2H3,(H,34,40)
InChIKeyQWIPZHSWBUEVGU-UHFFFAOYSA-N
XLogP5.27
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate (CID 118374817) is methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(C(=O)OC)nn3)cc2)n1.
What is the InChIKey of methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate?
The InChIKey is QWIPZHSWBUEVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3/c1-34-28(40)16-11-23-17-27(21-5-3-19(4-6-21)20-7-9-22(10-8-20)30(31,32)33)39(36-23)25-14-12-24(13-15-25)38-18-26(35-37-38)29(41)42-2/h3-10,12-15,17-18H,11,16H2,1-2H3,(H,34,40).
What are the key properties of methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate?
methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate has a molecular weight of 574.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 118374817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).