methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate

C18H18F3N3O3 — CID 1129687

IUPACmethyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H18F3N3O3/c1-27-17(26)11-6-2-4-8-13(11)22-15(25)10-24-14-9-5-3-7-12(14)16(23-24)18(19,20)21/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,22,25)
InChIKeyUDPWYWMVRBXDGW-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate (PubChem CID 1129687) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
PubChem CID1129687
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namemethyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H18F3N3O3/c1-27-17(26)11-6-2-4-8-13(11)22-15(25)10-24-14-9-5-3-7-12(14)16(23-24)18(19,20)21/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,22,25)
InChIKeyUDPWYWMVRBXDGW-UHFFFAOYSA-N
XLogP3.21
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 831891
Methyl 2-({[(1,3,5-trimethyl-1H-pyrazol-4-YL)methyl]carbamoyl}amino)benzoate
CID 16193478
2-[[[(1-Ethyl-3,5-dimethyl-4-pyrazolyl)methylamino]-oxomethyl]amino]benzoic acid methyl ester
CID 16193479
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 2167889
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
methyl 2-({[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetyl}amino)benzoate
CID 645386
2-{2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetylamino}-benzoic acid methyl ester
CID 648333
methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate
CID 2206454
methyl 5-({[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}amino)-2-morpholinobenzoate
CID 2809860
Ethyl 4-[[2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)acetyl]amino]benzoate
CID 5307715
methyl 2-{[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-2-yl)acetyl]amino}benzoate
CID 5308797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate (CID 1129687) is methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
The InChIKey is UDPWYWMVRBXDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-27-17(26)11-6-2-4-8-13(11)22-15(25)10-24-14-9-5-3-7-12(14)16(23-24)18(19,20)21/h2,4,6,8H,3,5,7,9-10H2,1H3,(H,22,25).
What are the key properties of methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate has a molecular weight of 381.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 1129687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).