propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C18H18ClF3N6O3 — CID 19404435

IUPACpropan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)c(C(=O)OC(C)C)n1
InChIInChI=1S/C18H18ClF3N6O3/c1-5-27-7-10(13(25-27)17(30)31-8(2)3)24-16(29)14-12(19)15-23-9(4)6-11(18(20,21)22)28(15)26-14/h6-8H,5H2,1-4H3,(H,24,29)
InChIKeySZOGXKPQBHLPNQ-UHFFFAOYSA-N
MW458.83 g/mol
LogP3.74
Rot. Bonds5

About propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19404435) has the molecular formula C18H18ClF3N6O3 and a molecular weight of 458.83 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19404435
Molecular FormulaC18H18ClF3N6O3
Molecular Weight458.83 g/mol
Exact Mass458.11
IUPAC Namepropan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)c(C(=O)OC(C)C)n1
InChIInChI=1S/C18H18ClF3N6O3/c1-5-27-7-10(13(25-27)17(30)31-8(2)3)24-16(29)14-12(19)15-23-9(4)6-11(18(20,21)22)28(15)26-14/h6-8H,5H2,1-4H3,(H,24,29)
InChIKeySZOGXKPQBHLPNQ-UHFFFAOYSA-N
XLogP3.74
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-(4-ethoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451523
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19333212
propan-2-yl 1-ethyl-4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19404590
methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19268071
ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19451648
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451479
N-[1-(4-butan-2-ylphenyl)propyl]-3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451559
methyl 3-chloro-6-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19451638
propan-2-yl 4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404491
3-chloro-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451652
propan-2-yl 4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404548
3-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19410433

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19404435) is propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(C)nc3c2Cl)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is SZOGXKPQBHLPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O3/c1-5-27-7-10(13(25-27)17(30)31-8(2)3)24-16(29)14-12(19)15-23-9(4)6-11(18(20,21)22)28(15)26-14/h6-8H,5H2,1-4H3,(H,24,29).
What are the key properties of propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 458.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19404435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).