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

C16H16ClF2N3O2 — CID 4773157

IUPACethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)F
InChIInChI=1S/C16H16ClF2N3O2/c1-2-24-16(23)11-8-20-22-13(14(18)19)7-12(21-15(11)22)9-3-5-10(17)6-4-9/h3-6,8,12-14,21H,2,7H2,1H3
InChIKeyARCCTVGVAIOSHS-UHFFFAOYSA-N
MW355.77 g/mol
LogP4.08
Rot. Bonds4

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

ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 4773157) has the molecular formula C16H16ClF2N3O2 and a molecular weight of 355.77 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID4773157
Molecular FormulaC16H16ClF2N3O2
Molecular Weight355.77 g/mol
Exact Mass355.09
IUPAC Nameethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)F
InChIInChI=1S/C16H16ClF2N3O2/c1-2-24-16(23)11-8-20-22-13(14(18)19)7-12(21-15(11)22)9-3-5-10(17)6-4-9/h3-6,8,12-14,21H,2,7H2,1H3
InChIKeyARCCTVGVAIOSHS-UHFFFAOYSA-N
XLogP4.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 2883927
ethyl 5-amino-1-(2-chlorobenzyl)-1H-pyrazole-4-carboxylate
CID 934047
5-Phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 3849689
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135567083
Ethyl 2-(benzylamino)-4-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 155815422
5-(P-Tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidine-3-carboxylic acid
CID 3134014
Ethyl 5-amino-1-((4-chlorophenyl)methyl)-1H-pyrazole-4-carboxylate
CID 778101
6-[1-(4-chlorophenyl)ethylamino]-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136969910
Ethyl 5-(4-isopropylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 2964198
Ethyl 5-amino-1-[6-(4-chlorophenyl)pyridazin-3-yl]pyrazole-4-carboxylate
CID 127040573
acetic acid;N-[3-(4-chlorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059359
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 178317373

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 4773157) is ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1NC(c1ccc(Cl)cc1)CC2C(F)F.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is ARCCTVGVAIOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2/c1-2-24-16(23)11-8-20-22-13(14(18)19)7-12(21-15(11)22)9-3-5-10(17)6-4-9/h3-6,8,12-14,21H,2,7H2,1H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 355.77 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 4773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).