methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate

C21H23N5O3 — CID 167751058

IUPACmethyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)n(C)n1
InChIInChI=1S/C21H23N5O3/c1-25-19(11-17(24-25)21(28)29-2)20(27)23-16-9-6-10-18-15(16)12-22-26(18)13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,23,27)
InChIKeyCMNZYWPBZJVVTR-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.26
Rot. Bonds5

About methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate

methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate (PubChem CID 167751058) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
PubChem CID167751058
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namemethyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)n(C)n1
InChIInChI=1S/C21H23N5O3/c1-25-19(11-17(24-25)21(28)29-2)20(27)23-16-9-6-10-18-15(16)12-22-26(18)13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,23,27)
InChIKeyCMNZYWPBZJVVTR-UHFFFAOYSA-N
XLogP2.26
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 110236802
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637295
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
1-benzyl-3,5-dimethyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyrazole-4-carboxamide
CID 42956215
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate (CID 167751058) is methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)n(C)n1.
What is the InChIKey of methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is CMNZYWPBZJVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-19(11-17(24-25)21(28)29-2)20(27)23-16-9-6-10-18-15(16)12-22-26(18)13-14-7-4-3-5-8-14/h3-5,7-8,11-12,16H,6,9-10,13H2,1-2H3,(H,23,27).
What are the key properties of methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate?
methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 167751058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).