ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

C21H18F2N6O3 — CID 19416252

IUPACethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)F)cc(C)nc12
InChIInChI=1S/C21H18F2N6O3/c1-3-32-21(31)15-11-24-28(13-7-5-4-6-8-13)19(15)27-20(30)14-10-25-29-16(17(22)23)9-12(2)26-18(14)29/h4-11,17H,3H2,1-2H3,(H,27,30)
InChIKeyPNWJDHCFCCKGNN-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.59
Rot. Bonds6

About ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19416252) has the molecular formula C21H18F2N6O3 and a molecular weight of 440.41 g/mol. Its IUPAC name is ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19416252
Molecular FormulaC21H18F2N6O3
Molecular Weight440.41 g/mol
Exact Mass440.14
IUPAC Nameethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)F)cc(C)nc12
InChIInChI=1S/C21H18F2N6O3/c1-3-32-21(31)15-11-24-28(13-7-5-4-6-8-13)19(15)27-20(30)14-10-25-29-16(17(22)23)9-12(2)26-18(14)29/h4-11,17H,3H2,1-2H3,(H,27,30)
InChIKeyPNWJDHCFCCKGNN-UHFFFAOYSA-N
XLogP3.59
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate (CID 19416252) is ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cnn2c(C(F)F)cc(C)nc12.
What is the InChIKey of ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is PNWJDHCFCCKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3/c1-3-32-21(31)15-11-24-28(13-7-5-4-6-8-13)19(15)27-20(30)14-10-25-29-16(17(22)23)9-12(2)26-18(14)29/h4-11,17H,3H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 440.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19416252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).