2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18N6O4 — CID 164517141

IUPAC2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNc1nn2c(-c3ccccc3)cc(=O)[nH]c2c1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O4/c1-2-22-19-18(21(29)23-14-8-10-15(11-9-14)27(30)31)20-24-17(28)12-16(26(20)25-19)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,22,25)(H,23,29)(H,24,28)
InChIKeyYFGXDAAWMNUGNN-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.28
Rot. Bonds6

About 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 164517141) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID164517141
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNc1nn2c(-c3ccccc3)cc(=O)[nH]c2c1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18N6O4/c1-2-22-19-18(21(29)23-14-8-10-15(11-9-14)27(30)31)20-24-17(28)12-16(26(20)25-19)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,22,25)(H,23,29)(H,24,28)
InChIKeyYFGXDAAWMNUGNN-UHFFFAOYSA-N
XLogP3.28
TPSA134.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.28
H-Bond Donors ≤ 53
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

5-methyl-N-(4-nitrophenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 19473299
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N-(4-methylphenyl)-1-(4-nitrophenyl)-3-phenylpyrazole-5-carboxamide
CID 42758287
N-(4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 771732
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135519734
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
2,6-dichloro-N-(4-nitrophenyl)benzamide
CID 4206634
5-methyl-2-(3-nitrophenyl)-7-(4-nitrophenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135600851
N-(4-nitrophenyl)-1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carboxamide
CID 19268913
1,3-dimethyl-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 19474760

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 164517141) is 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCNc1nn2c(-c3ccccc3)cc(=O)[nH]c2c1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YFGXDAAWMNUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-2-22-19-18(21(29)23-14-8-10-15(11-9-14)27(30)31)20-24-17(28)12-16(26(20)25-19)13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,22,25)(H,23,29)(H,24,28).
What are the key properties of 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-(4-nitrophenyl)-5-oxo-7-phenyl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 164517141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).