1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide

C26H24Cl3N3O3 — CID 158851013

IUPAC1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(Cl)c(Cl)c4)(C2)C3)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl3N3O3/c1-16-10-23(31-32(16)18-4-2-17(27)3-5-18)24(34)30-26-9-8-25(14-26,15-26)12-19(33)13-35-20-6-7-21(28)22(29)11-20/h2-7,10-11H,8-9,12-15H2,1H3,(H,30,34)
InChIKeyIZLHFJWVWQOXHM-UHFFFAOYSA-N
MW532.86 g/mol
LogP6.22
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide

1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158851013) has the molecular formula C26H24Cl3N3O3 and a molecular weight of 532.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide
PubChem CID158851013
Molecular FormulaC26H24Cl3N3O3
Molecular Weight532.86 g/mol
Exact Mass531.09
IUPAC Name1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(Cl)c(Cl)c4)(C2)C3)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C26H24Cl3N3O3/c1-16-10-23(31-32(16)18-4-2-17(27)3-5-18)24(34)30-26-9-8-25(14-26,15-26)12-19(33)13-35-20-6-7-21(28)22(29)11-20/h2-7,10-11H,8-9,12-15H2,1H3,(H,30,34)
InChIKeyIZLHFJWVWQOXHM-UHFFFAOYSA-N
XLogP6.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
N-[4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]pyridine-2-carboxamide
CID 158400664
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 159355547
N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(2-cyanoethyl)pyridine-2-carboxamide
CID 159961387
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(furan-2-yl)pyridine-2-carboxamide
CID 160858978
N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 162299186
2-(1-acetylpiperidin-4-yl)-N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1,3-oxazole-5-carboxamide
CID 158251761
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]indolizine-2-carboxamide
CID 161343802
5-(2-cyclopropylethyl)-N-[3-[3-(4-fluoro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 162017742
1-(4-chlorophenyl)-N-[(3,3-difluorocyclobutyl)methyl]-5-methylpyrazole-3-carboxamide
CID 167906921
N'-[2-(4-chlorophenoxy)acetyl]-4-(3,5-dimethylpyrazol-1-yl)benzohydrazide
CID 2511372

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide (CID 158851013) is 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)NC23CCC(CC(=O)COc4ccc(Cl)c(Cl)c4)(C2)C3)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is IZLHFJWVWQOXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl3N3O3/c1-16-10-23(31-32(16)18-4-2-17(27)3-5-18)24(34)30-26-9-8-25(14-26,15-26)12-19(33)13-35-20-6-7-21(28)22(29)11-20/h2-7,10-11H,8-9,12-15H2,1H3,(H,30,34).
What are the key properties of 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 532.86 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[3-(3,4-dichlorophenoxy)-2-oxopropyl]-1-bicyclo[2.1.1]hexanyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158851013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).