methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

C26H21F3N6O3S — CID 19402476

IUPACmethyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C(=O)OC)c4)cc3n2)s1
InChIInChI=1S/C26H21F3N6O3S/c1-3-17-8-9-21(39-17)19-10-22(26(27,28)29)35-23(32-19)11-20(33-35)24(36)31-16-12-30-34(14-16)13-15-6-4-5-7-18(15)25(37)38-2/h4-12,14H,3,13H2,1-2H3,(H,31,36)
InChIKeyFAESBICFSNDVRO-UHFFFAOYSA-N
MW554.55 g/mol
LogP5.32
Rot. Bonds7

About methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402476) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
PubChem CID19402476
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC Namemethyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C(=O)OC)c4)cc3n2)s1
InChIInChI=1S/C26H21F3N6O3S/c1-3-17-8-9-21(39-17)19-10-22(26(27,28)29)35-23(32-19)11-20(33-35)24(36)31-16-12-30-34(14-16)13-15-6-4-5-7-18(15)25(37)38-2/h4-12,14H,3,13H2,1-2H3,(H,31,36)
InChIKeyFAESBICFSNDVRO-UHFFFAOYSA-N
XLogP5.32
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

5-(5-ethylthiophen-2-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999629
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253
Ethyl 3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 3583690
5-(5-ethylthiophen-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000338
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 999279
Ethyl 8-[[4-(1-methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 122604085
8-[[4-(1-Methylpyrazol-3-yl)-5-(trifluoromethyl)thiophene-2-carbonyl]amino]-7-phenylimidazo[1,2-a]pyridine-3-carboxamide
CID 122609219
Methyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111157
Methyl 2-({[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1297752
Isopropyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1742995
methyl 2-({[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2168943
Methyl 6-tert-butyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123051

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402476) is methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C(=O)OC)c4)cc3n2)s1.
What is the InChIKey of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is FAESBICFSNDVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-3-17-8-9-21(39-17)19-10-22(26(27,28)29)35-23(32-19)11-20(33-35)24(36)31-16-12-30-34(14-16)13-15-6-4-5-7-18(15)25(37)38-2/h4-12,14H,3,13H2,1-2H3,(H,31,36).
What are the key properties of methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 554.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).