N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide

C22H27N7O5 — CID 55699441

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCCN(C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N7O5/c1-4-5-10-26(18-19(23)27(12-14(2)3)22(32)25-20(18)30)21(31)15-11-24-28(13-15)16-6-8-17(9-7-16)29(33)34/h6-9,11,13-14H,4-5,10,12,23H2,1-3H3,(H,25,30,32)
InChIKeyLCGDRJAUHBQTTQ-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.32
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 55699441) has the molecular formula C22H27N7O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID55699441
Molecular FormulaC22H27N7O5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCCCN(C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H27N7O5/c1-4-5-10-26(18-19(23)27(12-14(2)3)22(32)25-20(18)30)21(31)15-11-24-28(13-15)16-6-8-17(9-7-16)29(33)34/h6-9,11,13-14H,4-5,10,12,23H2,1-3H3,(H,25,30,32)
InChIKeyLCGDRJAUHBQTTQ-UHFFFAOYSA-N
XLogP2.32
TPSA162.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-phenylpyrazole-4-carboxamide
CID 55413295
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 55874513
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 29298909
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
CID 26211500
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(2-oxopiperidin-1-yl)benzamide
CID 32620204
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 55882538
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-(4-nitrophenyl)acetamide
CID 42996309
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 26211294
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-5-(4-nitrophenyl)furan-2-carboxamide
CID 16959407

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 55699441) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide is CCCCN(C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is LCGDRJAUHBQTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O5/c1-4-5-10-26(18-19(23)27(12-14(2)3)22(32)25-20(18)30)21(31)15-11-24-28(13-15)16-6-8-17(9-7-16)29(33)34/h6-9,11,13-14H,4-5,10,12,23H2,1-3H3,(H,25,30,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55699441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).