7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C16H11ClF2N6O5 — CID 19458118

IUPAC7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2n1
InChIInChI=1S/C16H11ClF2N6O5/c1-7-3-13(16(17,18)19)23-14(20-7)6-10(22-23)15(26)21-9-4-11(24(27)28)8(2)12(5-9)25(29)30/h3-6H,1-2H3,(H,21,26)
InChIKeyTYFHRMJOOCUBFZ-UHFFFAOYSA-N
MW440.75 g/mol
LogP3.70
Rot. Bonds5

About 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19458118) has the molecular formula C16H11ClF2N6O5 and a molecular weight of 440.75 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19458118
Molecular FormulaC16H11ClF2N6O5
Molecular Weight440.75 g/mol
Exact Mass440.04
IUPAC Name7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2n1
InChIInChI=1S/C16H11ClF2N6O5/c1-7-3-13(16(17,18)19)23-14(20-7)6-10(22-23)15(26)21-9-4-11(24(27)28)8(2)12(5-9)25(29)30/h3-6H,1-2H3,(H,21,26)
InChIKeyTYFHRMJOOCUBFZ-UHFFFAOYSA-N
XLogP3.70
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457988
7-[chloro(difluoro)methyl]-N-(4-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458023
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
7-[chloro(difluoro)methyl]-N-cyclopropyl-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457963
5-cyclopropyl-7-(difluoromethyl)-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455605
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455847
N-butyl-7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19459795
N-(4-methoxy-2-nitrophenyl)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455763
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458157
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455850

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19458118) is 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is TYFHRMJOOCUBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N6O5/c1-7-3-13(16(17,18)19)23-14(20-7)6-10(22-23)15(26)21-9-4-11(24(27)28)8(2)12(5-9)25(29)30/h3-6H,1-2H3,(H,21,26).
What are the key properties of 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 440.75 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19458118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).