[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C23H31N3O — CID 58267614

IUPAC[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C23H31N3O/c1-2-3-9-21-20-8-4-5-10-22(20)26(24-21)17-18-11-13-19(14-12-18)23(27)25-15-6-7-16-25/h11-14H,2-10,15-17H2,1H3
InChIKeyZWDBXKPHILUKPH-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.39
Rot. Bonds6

About [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58267614) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID58267614
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCCCCc1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2
InChIInChI=1S/C23H31N3O/c1-2-3-9-21-20-8-4-5-10-22(20)26(24-21)17-18-11-13-19(14-12-18)23(27)25-15-6-7-16-25/h11-14H,2-10,15-17H2,1H3
InChIKeyZWDBXKPHILUKPH-UHFFFAOYSA-N
XLogP4.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 58267515
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 49013956
piperidin-1-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 53001379
1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 24540069
1-[4-(4-butylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799985
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
4-(4-butylbenzoyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813413
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
5,6-dimethyl-3-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyridazine-4-carbonitrile
CID 35300920
1-benzyl-3-(bromomethyl)-4,5,6,7-tetrahydroindazole
CID 10614502

Frequently Asked Questions

What is the IUPAC name of [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 58267614) is [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is CCCCc1nn(Cc2ccc(C(=O)N3CCCC3)cc2)c2c1CCCC2.
What is the InChIKey of [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZWDBXKPHILUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O/c1-2-3-9-21-20-8-4-5-10-22(20)26(24-21)17-18-11-13-19(14-12-18)23(27)25-15-6-7-16-25/h11-14H,2-10,15-17H2,1H3.
What are the key properties of [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 365.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-butyl-4,5,6,7-tetrahydroindazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58267614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).