12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

C25H21F3N4O4 — CID 118514612

IUPAC12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C(F)(F)F)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIInChI=1S/C25H21F3N4O4/c1-31-22(25(26,27)28)20(24(34)32(31)15-8-4-3-5-9-15)29-23(33)19-18-10-6-7-14-13-16(35-2)11-12-17(14)21(18)36-30-19/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,29,33)
InChIKeyBJUIRDMHSRJPBQ-UHFFFAOYSA-N
MW498.46 g/mol
LogP4.60
Rot. Bonds4

About 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide

12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (PubChem CID 118514612) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.

Molecular Properties

Compound Name12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
PubChem CID118514612
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
SMILESCOc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C(F)(F)F)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIInChI=1S/C25H21F3N4O4/c1-31-22(25(26,27)28)20(24(34)32(31)15-8-4-3-5-9-15)29-23(33)19-18-10-6-7-14-13-16(35-2)11-12-17(14)21(18)36-30-19/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,29,33)
InChIKeyBJUIRDMHSRJPBQ-UHFFFAOYSA-N
XLogP4.60
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1,5-dimethyl-2-(3-methylphenyl)-3-oxopyrazol-4-yl]-12-methoxy-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 118514614
N-[1-(4-ethylphenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-methoxy-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 126715948
13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
CID 118514645
7-methoxy-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253421
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-3-carboxamide
CID 15994242
(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 17253405
N-[1-(2-chlorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-12-(2-methylpropyl)-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide
CID 118514650
7-methoxy-N-pyridin-3-yl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 6621302
N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-5-(4-methoxy-2-methylphenyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118514750
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-cyclopropyl-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 118514696
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 17253431
3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide
CID 118514621

Frequently Asked Questions

What is the IUPAC name of 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The IUPAC name of 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide (CID 118514612) is 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide.
What is the SMILES notation for 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The canonical SMILES for 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C(F)(F)F)n(C)n(-c4ccccc4)c3=O)noc1-2.
What is the InChIKey of 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
The InChIKey is BJUIRDMHSRJPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-31-22(25(26,27)28)20(24(34)32(31)15-8-4-3-5-9-15)29-23(33)19-18-10-6-7-14-13-16(35-2)11-12-17(14)21(18)36-30-19/h3-5,8-9,11-13H,6-7,10H2,1-2H3,(H,29,33).
What are the key properties of 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide?
12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-N-[1-methyl-3-oxo-2-phenyl-5-(trifluoromethyl)pyrazol-4-yl]-3-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 118514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).