3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C25H23N7O3 — CID 55520317

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H23N7O3/c1-15-14-23(31(28-15)18-8-10-19(11-9-18)32(34)35)27-24(33)13-12-20-16(2)26-25-21-6-4-5-7-22(21)29-30(25)17(20)3/h4-11,14H,12-13H2,1-3H3,(H,27,33)
InChIKeyMCKJISCAGVRJKI-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.47
Rot. Bonds6

About 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55520317) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55520317
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C25H23N7O3/c1-15-14-23(31(28-15)18-8-10-19(11-9-18)32(34)35)27-24(33)13-12-20-16(2)26-25-21-6-4-5-7-22(21)29-30(25)17(20)3/h4-11,14H,12-13H2,1-3H3,(H,27,33)
InChIKeyMCKJISCAGVRJKI-UHFFFAOYSA-N
XLogP4.47
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]quinoline-4-carboxamide
CID 55507906
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 41337104
N-(2-benzylpyrazol-3-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 33078921
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370690
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55503074
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55520511

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55520317) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is MCKJISCAGVRJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-15-14-23(31(28-15)18-8-10-19(11-9-18)32(34)35)27-24(33)13-12-20-16(2)26-25-21-6-4-5-7-22(21)29-30(25)17(20)3/h4-11,14H,12-13H2,1-3H3,(H,27,33).
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 469.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55520317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).