ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C10H13F2N3O2 — CID 136688030

IUPACethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NCCC2C(F)F
InChIInChI=1S/C10H13F2N3O2/c1-2-17-10(16)6-5-14-15-7(8(11)12)3-4-13-9(6)15/h5,7-8,13H,2-4H2,1H3
InChIKeyMHNIKFSBCGJXNU-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.68
Rot. Bonds3

About ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 136688030) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID136688030
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Nameethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NCCC2C(F)F
InChIInChI=1S/C10H13F2N3O2/c1-2-17-10(16)6-5-14-15-7(8(11)12)3-4-13-9(6)15/h5,7-8,13H,2-4H2,1H3
InChIKeyMHNIKFSBCGJXNU-UHFFFAOYSA-N
XLogP1.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(dimethoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136839551
ethyl 1-cyclopropyl-5-methylpyrazole-4-carboxylate
CID 58861331
ethyl 5-amino-1-piperidin-4-ylpyrazole-4-carboxylate;dihydrochloride
CID 54593650
ethyl (5S,7R)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827669
ethyl 5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136775871
7-(aminomethyl)-N-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137011941
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
ethyl (7S)-7-methyl-4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazine-3-carboxylate
CID 118700955
ethyl 2-(4-fluorophenyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
CID 164510737
ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1259797
ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678
ethyl 5-arsanyl-1-cyclohexylpyrazole-4-carboxylate
CID 173179527

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 136688030) is ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1NCCC2C(F)F.
What is the InChIKey of ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MHNIKFSBCGJXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-2-17-10(16)6-5-14-15-7(8(11)12)3-4-13-9(6)15/h5,7-8,13H,2-4H2,1H3.
What are the key properties of ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136688030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).