3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide

C22H27BrN4O2 — CID 52877007

IUPAC3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@H]1CCCN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)C1
InChIInChI=1S/C22H27BrN4O2/c23-16-6-3-7-17(13-16)27-19-9-2-1-8-18(19)21(25-27)22(29)26-12-4-5-15(14-26)10-11-20(24)28/h3,6-7,13,15H,1-2,4-5,8-12,14H2,(H2,24,28)/t15-/m1/s1
InChIKeyIHWGTZZCGONPOX-OAHLLOKOSA-N
MW459.39 g/mol
LogP3.63
Rot. Bonds5

About 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide

3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide (PubChem CID 52877007) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide
PubChem CID52877007
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC Name3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide
SMILESNC(=O)CC[C@H]1CCCN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)C1
InChIInChI=1S/C22H27BrN4O2/c23-16-6-3-7-17(13-16)27-19-9-2-1-8-18(19)21(25-27)22(29)26-12-4-5-15(14-26)10-11-20(24)28/h3,6-7,13,15H,1-2,4-5,8-12,14H2,(H2,24,28)/t15-/m1/s1
InChIKeyIHWGTZZCGONPOX-OAHLLOKOSA-N
XLogP3.63
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide?
The IUPAC name of 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide (CID 52877007) is 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide?
The canonical SMILES for 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide is NC(=O)CC[C@H]1CCCN(C(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)C1.
What is the InChIKey of 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide?
The InChIKey is IHWGTZZCGONPOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c23-16-6-3-7-17(13-16)27-19-9-2-1-8-18(19)21(25-27)22(29)26-12-4-5-15(14-26)10-11-20(24)28/h3,6-7,13,15H,1-2,4-5,8-12,14H2,(H2,24,28)/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide?
3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide has a molecular weight of 459.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 52877007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).