3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H16ClF3N6O — CID 19415041

IUPAC3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1nccc1C(C)NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl
InChIInChI=1S/C16H16ClF3N6O/c1-4-25-10(5-6-21-25)9(3)23-15(27)13-12(17)14-22-8(2)7-11(16(18,19)20)26(14)24-13/h5-7,9H,4H2,1-3H3,(H,23,27)
InChIKeyBOZXMVLHGMHBFY-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.42
Rot. Bonds4

About 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19415041) has the molecular formula C16H16ClF3N6O and a molecular weight of 400.79 g/mol. Its IUPAC name is 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19415041
Molecular FormulaC16H16ClF3N6O
Molecular Weight400.79 g/mol
Exact Mass400.10
IUPAC Name3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1nccc1C(C)NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl
InChIInChI=1S/C16H16ClF3N6O/c1-4-25-10(5-6-21-25)9(3)23-15(27)13-12(17)14-22-8(2)7-11(16(18,19)20)26(14)24-13/h5-7,9H,4H2,1-3H3,(H,23,27)
InChIKeyBOZXMVLHGMHBFY-UHFFFAOYSA-N
XLogP3.42
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19415041) is 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1nccc1C(C)NC(=O)c1nn2c(C(F)(F)F)cc(C)nc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BOZXMVLHGMHBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N6O/c1-4-25-10(5-6-21-25)9(3)23-15(27)13-12(17)14-22-8(2)7-11(16(18,19)20)26(14)24-13/h5-7,9H,4H2,1-3H3,(H,23,27).
What are the key properties of 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 400.79 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19415041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).