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

C22H23F2N5O4 — CID 5081098

IUPACethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)CC1
InChIInChI=1S/C22H23F2N5O4/c1-3-33-22(31)28-10-8-27(9-11-28)21(30)16-13-25-29-18(19(23)24)12-17(26-20(16)29)14-4-6-15(32-2)7-5-14/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyXDULGASYROSUPO-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.26
Rot. Bonds5

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

ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 5081098) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID5081098
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Nameethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)CC1
InChIInChI=1S/C22H23F2N5O4/c1-3-33-22(31)28-10-8-27(9-11-28)21(30)16-13-25-29-18(19(23)24)12-17(26-20(16)29)14-4-6-15(32-2)7-5-14/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyXDULGASYROSUPO-UHFFFAOYSA-N
XLogP3.26
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate (CID 5081098) is ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)CC1.
What is the InChIKey of ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XDULGASYROSUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-3-33-22(31)28-10-8-27(9-11-28)21(30)16-13-25-29-18(19(23)24)12-17(26-20(16)29)14-4-6-15(32-2)7-5-14/h4-7,12-13,19H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 5081098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).