methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate

C24H16F2N4O3 — CID 1093956

IUPACmethyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c2ccccc12
InChIInChI=1S/C24H16F2N4O3/c1-33-24(32)17-13-29(19-10-6-5-9-15(17)19)23(31)16-12-27-30-20(21(25)26)11-18(28-22(16)30)14-7-3-2-4-8-14/h2-13,21H,1H3
InChIKeyNNMVNEDPMCGVGS-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.76
Rot. Bonds4

About methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate

methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate (PubChem CID 1093956) has the molecular formula C24H16F2N4O3 and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
PubChem CID1093956
Molecular FormulaC24H16F2N4O3
Molecular Weight446.41 g/mol
Exact Mass446.12
IUPAC Namemethyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c2ccccc12
InChIInChI=1S/C24H16F2N4O3/c1-33-24(32)17-13-29(19-10-6-5-9-15(17)19)23(31)16-12-27-30-20(21(25)26)11-18(28-22(16)30)14-7-3-2-4-8-14/h2-13,21H,1H3
InChIKeyNNMVNEDPMCGVGS-UHFFFAOYSA-N
XLogP4.76
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969301
4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
Ethyl 2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 9551527
4-[[1-(Phenylmethyl)-1h-indazol-5-yl]amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 23589545
Ethyl 4-[(1-benzylindazol-5-yl)amino]-5-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 23589555
Methyl 7-(3-(3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45271371
2-Methyl-4-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157038066
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2-methylpyrazol-3-yl)indole-3-carboxylate
CID 89927833
ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928595
ethyl 4-[1-(2-methylprop-2-enoyl)indol-6-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928597
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate (CID 1093956) is methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c2ccccc12.
What is the InChIKey of methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The InChIKey is NNMVNEDPMCGVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O3/c1-33-24(32)17-13-29(19-10-6-5-9-15(17)19)23(31)16-12-27-30-20(21(25)26)11-18(28-22(16)30)14-7-3-2-4-8-14/h2-13,21H,1H3.
What are the key properties of methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate is sourced from PubChem (CID 1093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).