N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C21H18BrN5O3 — CID 43032526

IUPACN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C21H18BrN5O3/c22-15-7-5-14(6-8-15)13-27-18(9-11-23-27)24-19(28)10-12-26-21(30)17-4-2-1-3-16(17)20(29)25-26/h1-9,11H,10,12-13H2,(H,24,28)(H,25,29)
InChIKeyAQQNZECLHDBXKJ-UHFFFAOYSA-N
MW468.31 g/mol
LogP2.73
Rot. Bonds6

About N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 43032526) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID43032526
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC NameN-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccnn1Cc1ccc(Br)cc1
InChIInChI=1S/C21H18BrN5O3/c22-15-7-5-14(6-8-15)13-27-18(9-11-23-27)24-19(28)10-12-26-21(30)17-4-2-1-3-16(17)20(29)25-26/h1-9,11H,10,12-13H2,(H,24,28)(H,25,29)
InChIKeyAQQNZECLHDBXKJ-UHFFFAOYSA-N
XLogP2.73
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 86907615
4-amino-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]pentanamide
CID 120559345
(4-bromo-2-chlorophenyl) 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 55381192
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 112808828
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]propanamide
CID 30292391
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78813776
3-(1,3-benzothiazol-2-yl)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]propanamide
CID 34074010
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 18200557
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55776652
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 43032526) is N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccnn1Cc1ccc(Br)cc1.
What is the InChIKey of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is AQQNZECLHDBXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c22-15-7-5-14(6-8-15)13-27-18(9-11-23-27)24-19(28)10-12-26-21(30)17-4-2-1-3-16(17)20(29)25-26/h1-9,11H,10,12-13H2,(H,24,28)(H,25,29).
What are the key properties of N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 468.31 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 43032526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).