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

C24H20ClF3N4O5 — CID 1113891

IUPAC3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc3c2Cl)cc1OC
InChIInChI=1S/C24H20ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-11H,1-4H3,(H,29,33)
InChIKeyLUHSIQYONBYGNR-UHFFFAOYSA-N
MW536.89 g/mol
LogP5.36
Rot. Bonds7

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

3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1113891) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1113891
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc3c2Cl)cc1OC
InChIInChI=1S/C24H20ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-11H,1-4H3,(H,29,33)
InChIKeyLUHSIQYONBYGNR-UHFFFAOYSA-N
XLogP5.36
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1002815
propan-2-yl 3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1113874
N-(2-bromo-4,6-difluorophenyl)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124920
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 1367001
3-chloro-5-(4-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113814
3-chloro-N-[3-(2,3-dihydro-1H-inden-5-yloxy)-5-nitrophenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124922
3-chloro-N-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124876
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 22333504
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
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 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1113891) is 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(OC)c(OC)c4)nc3c2Cl)cc1OC.
What is the InChIKey of 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LUHSIQYONBYGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-34-15-7-5-12(9-17(15)36-3)14-11-19(24(26,27)28)32-22(30-14)20(25)21(31-32)23(33)29-13-6-8-16(35-2)18(10-13)37-4/h5-11H,1-4H3,(H,29,33).
What are the key properties of 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 536.89 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1113891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).