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

C21H12Cl2F3N7OS — CID 19453731

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H12Cl2F3N7OS/c22-12-4-3-11(6-13(12)23)9-32-10-27-20(31-32)29-19(34)15-8-18-28-14(16-2-1-5-35-16)7-17(21(24,25)26)33(18)30-15/h1-8,10H,9H2,(H,29,31,34)
InChIKeyATCSDBPUAJCAKF-UHFFFAOYSA-N
MW538.34 g/mol
LogP5.68
Rot. Bonds5

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

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19453731) has the molecular formula C21H12Cl2F3N7OS and a molecular weight of 538.34 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19453731
Molecular FormulaC21H12Cl2F3N7OS
Molecular Weight538.34 g/mol
Exact Mass537.02
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C21H12Cl2F3N7OS/c22-12-4-3-11(6-13(12)23)9-32-10-27-20(31-32)29-19(34)15-8-18-28-14(16-2-1-5-35-16)7-17(21(24,25)26)33(18)30-15/h1-8,10H,9H2,(H,29,31,34)
InChIKeyATCSDBPUAJCAKF-UHFFFAOYSA-N
XLogP5.68
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.34
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453461
N-phenyl-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453631
N-(1-benzyl-1,2,4-triazol-3-yl)-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19447477
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453633
5-tert-butyl-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466368
N-(1-methylpyrazol-3-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453752
N-(2-bromo-4,6-difluorophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1101964
3-chloro-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19398821
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000173
N-(1-ethyl-5-methylpyrazol-4-yl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453750
N-[1-(methoxymethyl)pyrazol-4-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453795
N'-(furan-2-carbonyl)-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1043290

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19453731) is N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is ATCSDBPUAJCAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N7OS/c22-12-4-3-11(6-13(12)23)9-32-10-27-20(31-32)29-19(34)15-8-18-28-14(16-2-1-5-35-16)7-17(21(24,25)26)33(18)30-15/h1-8,10H,9H2,(H,29,31,34).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 538.34 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19453731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).