1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H28BrN3O3 — CID 112834309

IUPAC1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCCCOCC1CCCO1)c1nn(-c2ccc(Br)cc2)c2c1CCCC2
InChIInChI=1S/C22H28BrN3O3/c23-16-8-10-17(11-9-16)26-20-7-2-1-6-19(20)21(25-26)22(27)24-12-4-13-28-15-18-5-3-14-29-18/h8-11,18H,1-7,12-15H2,(H,24,27)
InChIKeyJCNVKHCBFYIJKE-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.83
Rot. Bonds8

About 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 112834309) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID112834309
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESO=C(NCCCOCC1CCCO1)c1nn(-c2ccc(Br)cc2)c2c1CCCC2
InChIInChI=1S/C22H28BrN3O3/c23-16-8-10-17(11-9-16)26-20-7-2-1-6-19(20)21(25-26)22(27)24-12-4-13-28-15-18-5-3-14-29-18/h8-11,18H,1-7,12-15H2,(H,24,27)
InChIKeyJCNVKHCBFYIJKE-UHFFFAOYSA-N
XLogP3.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]benzamide
CID 94598600
2-bromo-5-cyclopropyl-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]-1,3-thiazole-4-carboxamide
CID 124888880
N-(3-methoxypropyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30098859
2-bromo-3-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103854604
3,4-dimethyl-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 134000506
1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 30544749
2-amino-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide;hydrochloride
CID 119943995
1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605170
3-bromo-2-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]benzamide
CID 103993790
1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 75405036
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111292953
6-chloro-N-[3-(oxolan-2-ylmethoxy)propyl]pyrazine-2-carboxamide
CID 103186875

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 112834309) is 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is O=C(NCCCOCC1CCCO1)c1nn(-c2ccc(Br)cc2)c2c1CCCC2.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JCNVKHCBFYIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c23-16-8-10-17(11-9-16)26-20-7-2-1-6-19(20)21(25-26)22(27)24-12-4-13-28-15-18-5-3-14-29-18/h8-11,18H,1-7,12-15H2,(H,24,27).
What are the key properties of 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 112834309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).