N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate

C33H34N8O5 — CID 167665324

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ncccc2C)n1.Cc1cccnc1-n1nc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1C
InChIInChI=1S/C21H21N5O3.C12H13N3O2/c1-13-7-6-10-23-20(13)26-14(2)11-17(25-26)21(29)24-16(18(27)19(22)28)12-15-8-4-3-5-9-15;1-8-5-4-6-13-11(8)15-9(2)7-10(14-15)12(16)17-3/h3-11,16H,12H2,1-2H3,(H2,22,28)(H,24,29);4-7H,1-3H3
InChIKeySOAICBRMRINYOP-UHFFFAOYSA-N
MW622.69 g/mol
LogP2.95
Rot. Bonds9

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 167665324) has the molecular formula C33H34N8O5 and a molecular weight of 622.69 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID167665324
Molecular FormulaC33H34N8O5
Molecular Weight622.69 g/mol
Exact Mass622.27
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ncccc2C)n1.Cc1cccnc1-n1nc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1C
InChIInChI=1S/C21H21N5O3.C12H13N3O2/c1-13-7-6-10-23-20(13)26-14(2)11-17(25-26)21(29)24-16(18(27)19(22)28)12-15-8-4-3-5-9-15;1-8-5-4-6-13-11(8)15-9(2)7-10(14-15)12(16)17-3/h3-11,16H,12H2,1-2H3,(H2,22,28)(H,24,29);4-7H,1-3H3
InChIKeySOAICBRMRINYOP-UHFFFAOYSA-N
XLogP2.95
TPSA176.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazole-5-carboxylate
CID 86279298
Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
methyl 4-[4-[(3-chloro-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylate
CID 86279236
US10640495, Example I-194
CID 135226294
US10640495, Example I-197
CID 135226296
US10640495, Example I-199
CID 135226298
US10640495, Example I-232
CID 135226312
US10640495, Example I-435
CID 135226400
US10640495, Example I-452
CID 135230368
US10640495, Example I-257
CID 135230393
US10640495, Example I-166
CID 135230417
US10640495, Example I-169
CID 135230532

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate (CID 167665324) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate is COC(=O)c1cc(C)n(-c2ncccc2C)n1.Cc1cccnc1-n1nc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1C.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is SOAICBRMRINYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.C12H13N3O2/c1-13-7-6-10-23-20(13)26-14(2)11-17(25-26)21(29)24-16(18(27)19(22)28)12-15-8-4-3-5-9-15;1-8-5-4-6-13-11(8)15-9(2)7-10(14-15)12(16)17-3/h3-11,16H,12H2,1-2H3,(H2,22,28)(H,24,29);4-7H,1-3H3.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 622.69 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxamide;methyl 5-methyl-1-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 167665324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).