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

C21H17N5O4 — CID 19414590

IUPACN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn4cccnc34)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17N5O4/c1-13-4-5-14(2)19(8-13)30-17-10-15(9-16(11-17)26(28)29)24-21(27)18-12-23-25-7-3-6-22-20(18)25/h3-12H,1-2H3,(H,24,27)
InChIKeyGILROFQBKVTCGO-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.30
Rot. Bonds5

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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19414590) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19414590
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC NameN-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C)c(Oc2cc(NC(=O)c3cnn4cccnc34)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H17N5O4/c1-13-4-5-14(2)19(8-13)30-17-10-15(9-16(11-17)26(28)29)24-21(27)18-12-23-25-7-3-6-22-20(18)25/h3-12H,1-2H3,(H,24,27)
InChIKeyGILROFQBKVTCGO-UHFFFAOYSA-N
XLogP4.30
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.30
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-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440712
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522853
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462278
N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414727
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440785
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557539
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509161
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(furan-2-yl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19482184

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19414590) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C)c(Oc2cc(NC(=O)c3cnn4cccnc34)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GILROFQBKVTCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-13-4-5-14(2)19(8-13)30-17-10-15(9-16(11-17)26(28)29)24-21(27)18-12-23-25-7-3-6-22-20(18)25/h3-12H,1-2H3,(H,24,27).
What are the key properties of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 4.30, 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]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19414590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).