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

C17H18ClF3N6O — CID 19293716

IUPAC3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NCCCn3nc(C)cc3C)c(Cl)c2n1
InChIInChI=1S/C17H18ClF3N6O/c1-9-8-12(17(19,20)21)27-15(23-9)13(18)14(25-27)16(28)22-5-4-6-26-11(3)7-10(2)24-26/h7-8H,4-6H2,1-3H3,(H,22,28)
InChIKeyBFPJKZBIBHILMF-UHFFFAOYSA-N
MW414.82 g/mol
LogP3.34
Rot. Bonds5

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

3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19293716) has the molecular formula C17H18ClF3N6O and a molecular weight of 414.82 g/mol. Its IUPAC name is 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19293716
Molecular FormulaC17H18ClF3N6O
Molecular Weight414.82 g/mol
Exact Mass414.12
IUPAC Name3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)NCCCn3nc(C)cc3C)c(Cl)c2n1
InChIInChI=1S/C17H18ClF3N6O/c1-9-8-12(17(19,20)21)27-15(23-9)13(18)14(25-27)16(28)22-5-4-6-26-11(3)7-10(2)24-26/h7-8H,4-6H2,1-3H3,(H,22,28)
InChIKeyBFPJKZBIBHILMF-UHFFFAOYSA-N
XLogP3.34
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19293716) is 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)NCCCn3nc(C)cc3C)c(Cl)c2n1.
What is the InChIKey of 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BFPJKZBIBHILMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N6O/c1-9-8-12(17(19,20)21)27-15(23-9)13(18)14(25-27)16(28)22-5-4-6-26-11(3)7-10(2)24-26/h7-8H,4-6H2,1-3H3,(H,22,28).
What are the key properties of 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19293716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).