ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C19H19ClFN3O2 — CID 137481005

IUPACethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)nc2c(-c3c(F)cccc3Cl)c(C)nn12
InChIInChI=1S/C19H19ClFN3O2/c1-4-7-12-10-15(19(25)26-5-2)22-18-16(11(3)23-24(12)18)17-13(20)8-6-9-14(17)21/h6,8-10H,4-5,7H2,1-3H3
InChIKeyXYYQFWPRRBFMBV-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.63
Rot. Bonds5

About ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137481005) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137481005
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)nc2c(-c3c(F)cccc3Cl)c(C)nn12
InChIInChI=1S/C19H19ClFN3O2/c1-4-7-12-10-15(19(25)26-5-2)22-18-16(11(3)23-24(12)18)17-13(20)8-6-9-14(17)21/h6,8-10H,4-5,7H2,1-3H3
InChIKeyXYYQFWPRRBFMBV-UHFFFAOYSA-N
XLogP4.63
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137481005) is ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate is CCCc1cc(C(=O)OCC)nc2c(-c3c(F)cccc3Cl)c(C)nn12.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is XYYQFWPRRBFMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-4-7-12-10-15(19(25)26-5-2)22-18-16(11(3)23-24(12)18)17-13(20)8-6-9-14(17)21/h6,8-10H,4-5,7H2,1-3H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 375.83 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).