ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C23H22FN5O3 — CID 171345347

IUPACethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C(N)=O)c2NC1c1ccc(F)cc1
InChIInChI=1S/C23H22FN5O3/c1-3-32-23(31)17-13(2)29-22(27-19(17)14-9-11-15(24)12-10-14)18(20(25)30)21(28-29)26-16-7-5-4-6-8-16/h4-12,19,27H,3H2,1-2H3,(H2,25,30)(H,26,28)
InChIKeyUTOZIZOOFFMZGM-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.83
Rot. Bonds6

About ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 171345347) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID171345347
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Nameethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C(N)=O)c2NC1c1ccc(F)cc1
InChIInChI=1S/C23H22FN5O3/c1-3-32-23(31)17-13(2)29-22(27-19(17)14-9-11-15(24)12-10-14)18(20(25)30)21(28-29)26-16-7-5-4-6-8-16/h4-12,19,27H,3H2,1-2H3,(H2,25,30)(H,26,28)
InChIKeyUTOZIZOOFFMZGM-UHFFFAOYSA-N
XLogP3.83
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo(1,5-a)pyrimidine-6-carboxylic acid, 4,7-dihydro-7-(2-fluorophenyl)-5-methyl-, 1-methylethyl ester
CID 3065085
Ethyl 5-(2-fluorobenzamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1240922
Ethyl 3-cyano-2-(cyanomethyl)-5-[4-(dimethylamino)phenyl]-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 155807397
Ethyl 3-cyano-2-(cyanomethyl)-7-methyl-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 171350039
methyl 2-[({5-[(2-fluorobenzoyl)amino]-1-phenyl-1H-pyrazol-4-yl}carbonyl)amino]benzoate
CID 1283052
ethyl 5-{[(4-fluorophenyl)acetyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2168156
ethyl 2-[({5-[(4-fluorobenzoyl)amino]-1-phenyl-1H-pyrazol-4-yl}carbonyl)amino]benzoate
CID 2174546
Ethyl2-({[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2884908
ethyl 5-{[(3-fluorophenyl)carbonyl]amino}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2894724
ethyl 2-[5-phenyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-amido]benzoate
CID 135708757
5-{[(3-ethoxypropyl)amino]methyl}-3-(4-fluorophenyl)-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
CID 135802724
5-{[(3-Ethoxypropyl)amino]methyl}-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[3,4-B]pyridin-6-one
CID 135802758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 171345347) is ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)n2nc(Nc3ccccc3)c(C(N)=O)c2NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is UTOZIZOOFFMZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-3-32-23(31)17-13(2)29-22(27-19(17)14-9-11-15(24)12-10-14)18(20(25)30)21(28-29)26-16-7-5-4-6-8-16/h4-12,19,27H,3H2,1-2H3,(H2,25,30)(H,26,28).
What are the key properties of ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-3-carbamoyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171345347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).