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

C16H14ClF3N6O3 — CID 19451648

IUPACethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl
InChIInChI=1S/C16H14ClF3N6O3/c1-4-29-15(28)8-6-21-25(3)12(8)23-14(27)11-10(17)13-22-7(2)5-9(16(18,19)20)26(13)24-11/h5-6H,4H2,1-3H3,(H,23,27)
InChIKeyQTSLVERRDMJFAK-UHFFFAOYSA-N
MW430.77 g/mol
LogP2.87
Rot. Bonds4

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

ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19451648) has the molecular formula C16H14ClF3N6O3 and a molecular weight of 430.77 g/mol. Its IUPAC name is ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID19451648
Molecular FormulaC16H14ClF3N6O3
Molecular Weight430.77 g/mol
Exact Mass430.08
IUPAC Nameethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl
InChIInChI=1S/C16H14ClF3N6O3/c1-4-29-15(28)8-6-21-25(3)12(8)23-14(27)11-10(17)13-22-7(2)5-9(16(18,19)20)26(13)24-11/h5-6H,4H2,1-3H3,(H,23,27)
InChIKeyQTSLVERRDMJFAK-UHFFFAOYSA-N
XLogP2.87
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19451534
ethyl 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19440794
3-chloro-N-(4-ethoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451523
ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268377
ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477093
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404435
ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263477
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451479
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
3-chloro-5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451562

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 19451648) is ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl.
What is the InChIKey of ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is QTSLVERRDMJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O3/c1-4-29-15(28)8-6-21-25(3)12(8)23-14(27)11-10(17)13-22-7(2)5-9(16(18,19)20)26(13)24-11/h5-6H,4H2,1-3H3,(H,23,27).
What are the key properties of ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 430.77 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19451648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).