N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H21N5O4 — CID 19440712

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn4c(C)cc(C)nc34)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H21N5O4/c1-13-5-6-14(2)21(7-13)32-19-10-17(9-18(11-19)28(30)31)26-23(29)20-12-24-27-16(4)8-15(3)25-22(20)27/h5-12H,1-4H3,(H,26,29)
InChIKeyYYRRNLGSQPBNBZ-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.92
Rot. Bonds5

About N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19440712) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19440712
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn4c(C)cc(C)nc34)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H21N5O4/c1-13-5-6-14(2)21(7-13)32-19-10-17(9-18(11-19)28(30)31)26-23(29)20-12-24-27-16(4)8-15(3)25-22(20)27/h5-12H,1-4H3,(H,26,29)
InChIKeyYYRRNLGSQPBNBZ-UHFFFAOYSA-N
XLogP4.92
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440785
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414590
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416312
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455886
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
5-cyclopropyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19451295
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
N-[4-(3-methoxyphenyl)phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 53316074

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19440712) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cnn4c(C)cc(C)nc34)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YYRRNLGSQPBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-13-5-6-14(2)21(7-13)32-19-10-17(9-18(11-19)28(30)31)26-23(29)20-12-24-27-16(4)8-15(3)25-22(20)27/h5-12H,1-4H3,(H,26,29).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19440712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).