5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide

C27H26BrCl2N3O2 — CID 70883975

IUPAC5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide
SMILESCOCc1c(C(=O)NC23CC4CC(CC2C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H26BrCl2N3O2/c1-35-14-21-24(26(34)31-27-12-15-8-16(13-27)10-18(27)9-15)32-33(23-7-6-20(29)11-22(23)30)25(21)17-2-4-19(28)5-3-17/h2-7,11,15-16,18H,8-10,12-14H2,1H3,(H,31,34)
InChIKeySWRIFAMNLLDUAD-UHFFFAOYSA-N
MW575.33 g/mol
LogP7.06
Rot. Bonds6

About 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide

5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide (PubChem CID 70883975) has the molecular formula C27H26BrCl2N3O2 and a molecular weight of 575.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide
PubChem CID70883975
Molecular FormulaC27H26BrCl2N3O2
Molecular Weight575.33 g/mol
Exact Mass573.06
IUPAC Name5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide
SMILESCOCc1c(C(=O)NC23CC4CC(CC2C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C27H26BrCl2N3O2/c1-35-14-21-24(26(34)31-27-12-15-8-16(13-27)10-18(27)9-15)32-33(23-7-6-20(29)11-22(23)30)25(21)17-2-4-19(28)5-3-17/h2-7,11,15-16,18H,8-10,12-14H2,1H3,(H,31,34)
InChIKeySWRIFAMNLLDUAD-UHFFFAOYSA-N
XLogP7.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.33
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
[5-(4-bromophenyl)-3-[cyclohexyl(methyl)carbamoyl]-1-(2,4-dichlorophenyl)pyrazol-4-yl]methyl nitrate
CID 46913011
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(1-adamantyl)-4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-2-one
CID 163711398
N-(1-adamantyl)-6-cyclopropyl-1-(2,4-dichlorophenyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 127030117
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-(2-trimethylsilylethyl)pyrazole-3-carboxamide
CID 86567497
4-[2-(1-adamantyl)ethoxy]-1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]butan-1-one
CID 163554741
1-N,3-N-bis[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butyl]adamantane-1,3-dicarboxamide
CID 118710164
1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
CID 155924256

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide (CID 70883975) is 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide is COCc1c(C(=O)NC23CC4CC(CC2C4)C3)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide?
The InChIKey is SWRIFAMNLLDUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrCl2N3O2/c1-35-14-21-24(26(34)31-27-12-15-8-16(13-27)10-18(27)9-15)32-33(23-7-6-20(29)11-22(23)30)25(21)17-2-4-19(28)5-3-17/h2-7,11,15-16,18H,8-10,12-14H2,1H3,(H,31,34).
What are the key properties of 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide?
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide has a molecular weight of 575.33 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(methoxymethyl)-N-(3-tricyclo[3.3.1.03,7]nonanyl)pyrazole-3-carboxamide is sourced from PubChem (CID 70883975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).