N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C21H18ClN5O3 — CID 55480909

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCc1cc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H18ClN5O3/c1-13-11-18(27(24-13)15-6-4-5-14(22)12-15)23-19(28)9-10-26-21(30)17-8-3-2-7-16(17)20(29)25-26/h2-8,11-12H,9-10H2,1H3,(H,23,28)(H,25,29)
InChIKeyHIQSIGFLJSWHCG-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 55480909) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID55480909
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCc1cc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H18ClN5O3/c1-13-11-18(27(24-13)15-6-4-5-14(22)12-15)23-19(28)9-10-26-21(30)17-8-3-2-7-16(17)20(29)25-26/h2-8,11-12H,9-10H2,1H3,(H,23,28)(H,25,29)
InChIKeyHIQSIGFLJSWHCG-UHFFFAOYSA-N
XLogP2.87
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110459429
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55480987
2-(4-aminophenyl)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]acetamide
CID 110452122
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671962
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
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N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(2-nitroanilino)propanamide
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N-(3-chlorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9412227
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55870563
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 55480909) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is Cc1cc(NC(=O)CCn2[nH]c(=O)c3ccccc3c2=O)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is HIQSIGFLJSWHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-13-11-18(27(24-13)15-6-4-5-14(22)12-15)23-19(28)9-10-26-21(30)17-8-3-2-7-16(17)20(29)25-26/h2-8,11-12H,9-10H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 423.86 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 55480909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).