3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H17ClF3N5O3 — CID 1113880

IUPAC3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H17ClF3N5O3/c1-33-15-6-5-13(8-16(15)34-2)14-9-17(22(24,25)26)31-20(29-14)18(23)19(30-31)21(32)28-11-12-4-3-7-27-10-12/h3-10H,11H2,1-2H3,(H,28,32)
InChIKeyBFMOESYCOQOSAN-UHFFFAOYSA-N
MW491.86 g/mol
LogP4.41
Rot. Bonds6

About 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113880) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113880
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3n2)cc1OC
InChIInChI=1S/C22H17ClF3N5O3/c1-33-15-6-5-13(8-16(15)34-2)14-9-17(22(24,25)26)31-20(29-14)18(23)19(30-31)21(32)28-11-12-4-3-7-27-10-12/h3-10H,11H2,1-2H3,(H,28,32)
InChIKeyBFMOESYCOQOSAN-UHFFFAOYSA-N
XLogP4.41
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113880) is 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)c(Cl)c3n2)cc1OC.
What is the InChIKey of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BFMOESYCOQOSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-33-15-6-5-13(8-16(15)34-2)14-9-17(22(24,25)26)31-20(29-14)18(23)19(30-31)21(32)28-11-12-4-3-7-27-10-12/h3-10H,11H2,1-2H3,(H,28,32).
What are the key properties of 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 491.86 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).