N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide

C22H21BrN4O3 — CID 42728762

IUPACN-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2N=C3CCN(C(=O)c4cccc(Br)c4)CC3C2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-2-20(28)24-16-6-8-17(9-7-16)27-22(30)18-13-26(11-10-19(18)25-27)21(29)14-4-3-5-15(23)12-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,28)
InChIKeySQEMZJMUPURIOU-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.66
Rot. Bonds4

About N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide

N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide (PubChem CID 42728762) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide
PubChem CID42728762
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2N=C3CCN(C(=O)c4cccc(Br)c4)CC3C2=O)cc1
InChIInChI=1S/C22H21BrN4O3/c1-2-20(28)24-16-6-8-17(9-7-16)27-22(30)18-13-26(11-10-19(18)25-27)21(29)14-4-3-5-15(23)12-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,28)
InChIKeySQEMZJMUPURIOU-UHFFFAOYSA-N
XLogP3.66
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(4-ethylbenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]-2-thiophen-2-ylacetamide
CID 42729911
N-[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]propanamide
CID 111561910
N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 110900071
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
N-[3-(piperazine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 119402184
N-[3-[5-[1-(3-bromobenzoyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanamide
CID 53130343
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
5-methyl-1-[3-(propanoylamino)benzoyl]piperidine-3-carboxylic acid
CID 122118740
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 119646571
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide?
The IUPAC name of N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide (CID 42728762) is N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2N=C3CCN(C(=O)c4cccc(Br)c4)CC3C2=O)cc1.
What is the InChIKey of N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide?
The InChIKey is SQEMZJMUPURIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-2-20(28)24-16-6-8-17(9-7-16)27-22(30)18-13-26(11-10-19(18)25-27)21(29)14-4-3-5-15(23)12-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,24,28).
What are the key properties of N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide?
N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide has a molecular weight of 469.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-bromobenzoyl)-3-oxo-3a,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-2-yl]phenyl]propanamide is sourced from PubChem (CID 42728762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).