2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C30H23F3N4O4 — CID 69178431

IUPAC2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1nn2c(-c3ccc(OCc4ccccc4)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O
InChIInChI=1S/C30H23F3N4O4/c1-2-22-26(29(39)40)27-34-14-13-24(37(27)36-22)19-11-12-25(41-17-18-7-4-3-5-8-18)23(16-19)35-28(38)20-9-6-10-21(15-20)30(31,32)33/h3-16H,2,17H2,1H3,(H,35,38)(H,39,40)
InChIKeyMDXGAUQHTJQSMV-UHFFFAOYSA-N
MW560.53 g/mol
LogP6.51
Rot. Bonds8

About 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 69178431) has the molecular formula C30H23F3N4O4 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID69178431
Molecular FormulaC30H23F3N4O4
Molecular Weight560.53 g/mol
Exact Mass560.17
IUPAC Name2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1nn2c(-c3ccc(OCc4ccccc4)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O
InChIInChI=1S/C30H23F3N4O4/c1-2-22-26(29(39)40)27-34-14-13-24(37(27)36-22)19-11-12-25(41-17-18-7-4-3-5-8-18)23(16-19)35-28(38)20-9-6-10-21(15-20)30(31,32)33/h3-16H,2,17H2,1H3,(H,35,38)(H,39,40)
InChIKeyMDXGAUQHTJQSMV-UHFFFAOYSA-N
XLogP6.51
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.53
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969220
2-ethyl-7-[3-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69191333
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
N-(2-phenylmethoxyphenyl)-4-(trifluoromethyl)benzamide
CID 141040203
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
4-ethoxy-3-phenylmethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5002030
N-benzyl-7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 24970079
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 58970141
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 33128215
N-[2-(2-methylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 14405584
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 69178431) is 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCc1nn2c(-c3ccc(OCc4ccccc4)c(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc2c1C(=O)O.
What is the InChIKey of 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is MDXGAUQHTJQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O4/c1-2-22-26(29(39)40)27-34-14-13-24(37(27)36-22)19-11-12-25(41-17-18-7-4-3-5-8-18)23(16-19)35-28(38)20-9-6-10-21(15-20)30(31,32)33/h3-16H,2,17H2,1H3,(H,35,38)(H,39,40).
What are the key properties of 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 560.53 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[4-phenylmethoxy-3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 69178431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).