7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C15H9Cl2F2N5O3 — CID 19457988

IUPAC7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2n1
InChIInChI=1S/C15H9Cl2F2N5O3/c1-7-4-12(15(17,18)19)23-13(20-7)6-10(22-23)14(25)21-9-3-2-8(16)5-11(9)24(26)27/h2-6H,1H3,(H,21,25)
InChIKeyIYLGCBUXTWFJPL-UHFFFAOYSA-N
MW416.17 g/mol
LogP4.14
Rot. Bonds4

About 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19457988) has the molecular formula C15H9Cl2F2N5O3 and a molecular weight of 416.17 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19457988
Molecular FormulaC15H9Cl2F2N5O3
Molecular Weight416.17 g/mol
Exact Mass415.01
IUPAC Name7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2n1
InChIInChI=1S/C15H9Cl2F2N5O3/c1-7-4-12(15(17,18)19)23-13(20-7)6-10(22-23)14(25)21-9-3-2-8(16)5-11(9)24(26)27/h2-6H,1H3,(H,21,25)
InChIKeyIYLGCBUXTWFJPL-UHFFFAOYSA-N
XLogP4.14
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458023
7-[chloro(difluoro)methyl]-5-methyl-N-(4-methyl-3,5-dinitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458118
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-[4-(difluoromethoxy)-2-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458101
7-[chloro(difluoro)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458070
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
7-[chloro(difluoro)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458157
7-[chloro(difluoro)methyl]-N-cyclopropyl-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19457963
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-butyl-7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19459795
7-[chloro(difluoro)methyl]-N-[3-(4-chloropyrazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458153
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449406

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19457988) is 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)Cl)n2nc(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2n1.
What is the InChIKey of 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is IYLGCBUXTWFJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F2N5O3/c1-7-4-12(15(17,18)19)23-13(20-7)6-10(22-23)14(25)21-9-3-2-8(16)5-11(9)24(26)27/h2-6H,1H3,(H,21,25).
What are the key properties of 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 416.17 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(difluoro)methyl]-N-(4-chloro-2-nitrophenyl)-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19457988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).