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

C21H15ClF3N5O3 — CID 1110996

IUPACN-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccnc4Cl)c3n2)cc1OC
InChIInChI=1S/C21H15ClF3N5O3/c1-32-15-6-5-11(8-16(15)33-2)14-9-17(21(23,24)25)30-19(28-14)12(10-27-30)20(31)29-13-4-3-7-26-18(13)22/h3-10H,1-2H3,(H,29,31)
InChIKeyXGNVTTNIAOVQKC-UHFFFAOYSA-N
MW477.83 g/mol
LogP4.73
Rot. Bonds5

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

N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1110996) has the molecular formula C21H15ClF3N5O3 and a molecular weight of 477.83 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1110996
Molecular FormulaC21H15ClF3N5O3
Molecular Weight477.83 g/mol
Exact Mass477.08
IUPAC NameN-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccnc4Cl)c3n2)cc1OC
InChIInChI=1S/C21H15ClF3N5O3/c1-32-15-6-5-11(8-16(15)33-2)14-9-17(21(23,24)25)30-19(28-14)12(10-27-30)20(31)29-13-4-3-7-26-18(13)22/h3-10H,1-2H3,(H,29,31)
InChIKeyXGNVTTNIAOVQKC-UHFFFAOYSA-N
XLogP4.73
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1110996) is N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cccnc4Cl)c3n2)cc1OC.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XGNVTTNIAOVQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3/c1-32-15-6-5-11(8-16(15)33-2)14-9-17(21(23,24)25)30-19(28-14)12(10-27-30)20(31)29-13-4-3-7-26-18(13)22/h3-10H,1-2H3,(H,29,31).
What are the key properties of N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).