N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H15F3N4O4 — CID 1111024

IUPACN-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C22H15F3N4O4/c1-31-14-5-2-12(3-6-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-4-7-17-18(8-13)33-11-32-17/h2-10H,11H2,1H3,(H,27,30)
InChIKeyXQFLOSXOVOKVKL-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.40
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1111024) has the molecular formula C22H15F3N4O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1111024
Molecular FormulaC22H15F3N4O4
Molecular Weight456.38 g/mol
Exact Mass456.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1
InChIInChI=1S/C22H15F3N4O4/c1-31-14-5-2-12(3-6-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-4-7-17-18(8-13)33-11-32-17/h2-10H,11H2,1H3,(H,27,30)
InChIKeyXQFLOSXOVOKVKL-UHFFFAOYSA-N
XLogP4.40
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1369870
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 5241732
5-(1,3-benzodioxol-5-yl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171981660
N,5-bis(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3123077
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19340659
N-(1-benzylpyrazol-4-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397593
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19397809
propan-2-yl 5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 56689857
N-[(2R)-butan-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111013
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19404106
N-(1,3-benzodioxol-5-yl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002815
N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046587

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1111024) is N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XQFLOSXOVOKVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O4/c1-31-14-5-2-12(3-6-14)16-9-19(22(23,24)25)29-20(28-16)15(10-26-29)21(30)27-13-4-7-17-18(8-13)33-11-32-17/h2-10H,11H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 456.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).