methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate

C25H18F2N4O4 — CID 3313749

IUPACmethyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c2ccccc12
InChIInChI=1S/C25H18F2N4O4/c1-34-15-9-7-14(8-10-15)19-11-21(22(26)27)31-23(29-19)17(12-28-31)24(32)30-13-18(25(33)35-2)16-5-3-4-6-20(16)30/h3-13,22H,1-2H3
InChIKeyBQAMRQIYPDLYCD-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.77
Rot. Bonds5

About methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate

methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate (PubChem CID 3313749) has the molecular formula C25H18F2N4O4 and a molecular weight of 476.44 g/mol. Its IUPAC name is methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
PubChem CID3313749
Molecular FormulaC25H18F2N4O4
Molecular Weight476.44 g/mol
Exact Mass476.13
IUPAC Namemethyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c2ccccc12
InChIInChI=1S/C25H18F2N4O4/c1-34-15-9-7-14(8-10-15)19-11-21(22(26)27)31-23(29-19)17(12-28-31)24(32)30-13-18(25(33)35-2)16-5-3-4-6-20(16)30/h3-13,22H,1-2H3
InChIKeyBQAMRQIYPDLYCD-UHFFFAOYSA-N
XLogP4.77
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate (CID 3313749) is methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c2ccccc12.
What is the InChIKey of methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
The InChIKey is BQAMRQIYPDLYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O4/c1-34-15-9-7-14(8-10-15)19-11-21(22(26)27)31-23(29-19)17(12-28-31)24(32)30-13-18(25(33)35-2)16-5-3-4-6-20(16)30/h3-13,22H,1-2H3.
What are the key properties of methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate?
methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate has a molecular weight of 476.44 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]indole-3-carboxylate is sourced from PubChem (CID 3313749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).