methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

C21H25N3O3 — CID 58267515

IUPACmethyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C21H25N3O3/c1-27-21(26)19-17-6-2-3-7-18(17)24(22-19)14-15-8-10-16(11-9-15)20(25)23-12-4-5-13-23/h8-11H,2-7,12-14H2,1H3
InChIKeyPXWSTEQRZBNMBO-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.83
Rot. Bonds4

About methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 58267515) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID58267515
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C21H25N3O3/c1-27-21(26)19-17-6-2-3-7-18(17)24(22-19)14-15-8-10-16(11-9-15)20(25)23-12-4-5-13-23/h8-11H,2-7,12-14H2,1H3
InChIKeyPXWSTEQRZBNMBO-UHFFFAOYSA-N
XLogP2.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate with MolForge

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Related Compounds

[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 58267614
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 75393107
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
N-(2-methylbutan-2-yl)-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 11631469
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
1-(4-fluorophenyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18279681
methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
CID 110458868

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 58267515) is methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2.
What is the InChIKey of methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is PXWSTEQRZBNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)19-17-6-2-3-7-18(17)24(22-19)14-15-8-10-16(11-9-15)20(25)23-12-4-5-13-23/h8-11H,2-7,12-14H2,1H3.
What are the key properties of methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 58267515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).