N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide

C22H18N6O3 — CID 74801827

IUPACN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESC=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)N=C1C
InChIInChI=1S/C22H18N6O3/c1-11-12(2)24-22(26-20(11)30)28-18(9-17(27-28)13-7-8-13)25-21(31)19(29)15-10-23-16-6-4-3-5-14(15)16/h3-6,9-10,13,23H,1,7-8H2,2H3,(H,25,31)
InChIKeyWYWKYVNADJTXHB-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.82
Rot. Bonds4

About N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide

N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 74801827) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
PubChem CID74801827
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESC=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)N=C1C
InChIInChI=1S/C22H18N6O3/c1-11-12(2)24-22(26-20(11)30)28-18(9-17(27-28)13-7-8-13)25-21(31)19(29)15-10-23-16-6-4-3-5-14(15)16/h3-6,9-10,13,23H,1,7-8H2,2H3,(H,25,31)
InChIKeyWYWKYVNADJTXHB-UHFFFAOYSA-N
XLogP2.82
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 135551580
N-[(4-fluorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 73339958
2-(1H-indol-3-yl)-N-[5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]-2-oxoacetamide
CID 25281580
2-(1H-indol-3-yl)-N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-oxoacetamide
CID 135880901
N-cyclopropyl-2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]benzamide
CID 38112267
2-methyl-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 78715121
N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-1H-indole-3-carboxamide
CID 122277980
N-[(1R)-1-cyclohexylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11044731
2-(1H-indol-3-yl)-N-[2-methyl-3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]imidazol-4-yl]-2-oxoacetamide
CID 39859814
2-(1H-indol-3-yl)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 22515426
2-(1H-indol-3-yl)-N-[(1S,2R)-2-methylcyclohexyl]-2-oxoacetamide
CID 7117325
N-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2986288

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide (CID 74801827) is N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is C=C1C(=O)N=C(n2nc(C3CC3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)N=C1C.
What is the InChIKey of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is WYWKYVNADJTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-11-12(2)24-22(26-20(11)30)28-18(9-17(27-28)13-7-8-13)25-21(31)19(29)15-10-23-16-6-4-3-5-14(15)16/h3-6,9-10,13,23H,1,7-8H2,2H3,(H,25,31).
What are the key properties of N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide?
N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 414.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-5-yl]-2-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 74801827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).