3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16Cl3F3N6O — CID 19451491

IUPAC3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c(Cl)c2n1
InChIInChI=1S/C21H16Cl3F3N6O/c1-9-6-15(21(25,26)27)33-19(28-9)16(24)18(31-33)20(34)29-17-10(2)30-32(11(17)3)8-12-4-5-13(22)7-14(12)23/h4-7H,8H2,1-3H3,(H,29,34)
InChIKeyXMUQSIUSWCLYOP-UHFFFAOYSA-N
MW531.75 g/mol
LogP6.13
Rot. Bonds4

About 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19451491) has the molecular formula C21H16Cl3F3N6O and a molecular weight of 531.75 g/mol. Its IUPAC name is 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19451491
Molecular FormulaC21H16Cl3F3N6O
Molecular Weight531.75 g/mol
Exact Mass530.04
IUPAC Name3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c(Cl)c2n1
InChIInChI=1S/C21H16Cl3F3N6O/c1-9-6-15(21(25,26)27)33-19(28-9)16(24)18(31-33)20(34)29-17-10(2)30-32(11(17)3)8-12-4-5-13(22)7-14(12)23/h4-7H,8H2,1-3H3,(H,29,34)
InChIKeyXMUQSIUSWCLYOP-UHFFFAOYSA-N
XLogP6.13
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19337237
3-chloro-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394126
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267862
[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295314
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481509
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519070
3-chloro-N-(4-ethoxyphenyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451523
4-chloro-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267852
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268457
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451479
3-chloro-5-methyl-N-[3-(5-methylpyrazol-1-yl)propyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19327823
3-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19410433

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19451491) is 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c(Cl)c2n1.
What is the InChIKey of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XMUQSIUSWCLYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N6O/c1-9-6-15(21(25,26)27)33-19(28-9)16(24)18(31-33)20(34)29-17-10(2)30-32(11(17)3)8-12-4-5-13(22)7-14(12)23/h4-7H,8H2,1-3H3,(H,29,34).
What are the key properties of 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 531.75 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19451491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).