methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate

C24H25N3O3 — CID 24793406

IUPACmethyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H25N3O3/c1-15-7-12-19(13-16(15)2)27-22-6-4-5-21(20(22)14-25-27)26-23(28)17-8-10-18(11-9-17)24(29)30-3/h7-14,21H,4-6H2,1-3H3,(H,26,28)
InChIKeyAAFPEBOTHTYVHR-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate

methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate (PubChem CID 24793406) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
PubChem CID24793406
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H25N3O3/c1-15-7-12-19(13-16(15)2)27-22-6-4-5-21(20(22)14-25-27)26-23(28)17-8-10-18(11-9-17)24(29)30-3/h7-14,21H,4-6H2,1-3H3,(H,26,28)
InChIKeyAAFPEBOTHTYVHR-UHFFFAOYSA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopentanecarboxamide
CID 25384334
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-hydroxypyridine-2-carboxamide
CID 97134645
N-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methylsulfanylacetamide
CID 42355689
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]butanamide
CID 42359157
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-imidazol-2-yl)benzamide
CID 42196745
3-[(4S)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,1-diethylurea
CID 97123460
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4,4,4-trifluorobutanamide
CID 45211075
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-phenoxypropanamide
CID 42244287
N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 26401719
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(4R)-1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propanamide
CID 92558768
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44819880
N-[(4R)-1-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 51494543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate (CID 24793406) is methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate?
The InChIKey is AAFPEBOTHTYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15-7-12-19(13-16(15)2)27-22-6-4-5-21(20(22)14-25-27)26-23(28)17-8-10-18(11-9-17)24(29)30-3/h7-14,21H,4-6H2,1-3H3,(H,26,28).
What are the key properties of methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate?
methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate is sourced from PubChem (CID 24793406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).