6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

C27H33BrClN3O2 — CID 70851366

IUPAC6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(C2=CCC(C)C=C2Cl)c2c1oc1cc(Br)ccc12
InChIInChI=1S/C27H33BrClN3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-10-19(28)14-23(20)34-26)32(31-24)22-12-8-16(3)13-21(22)29/h10-14,16-18H,5-9,15H2,1-4H3,(H,30,33)
InChIKeyDNUFWDAJQJFENI-UHFFFAOYSA-N
MW546.94 g/mol
LogP8.13
Rot. Bonds9

About 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide

6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (PubChem CID 70851366) has the molecular formula C27H33BrClN3O2 and a molecular weight of 546.94 g/mol. Its IUPAC name is 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
PubChem CID70851366
Molecular FormulaC27H33BrClN3O2
Molecular Weight546.94 g/mol
Exact Mass545.14
IUPAC Name6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
SMILESCCC(CC)CCC(C)CNC(=O)c1nn(C2=CCC(C)C=C2Cl)c2c1oc1cc(Br)ccc12
InChIInChI=1S/C27H33BrClN3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-10-19(28)14-23(20)34-26)32(31-24)22-12-8-16(3)13-21(22)29/h10-14,16-18H,5-9,15H2,1-4H3,(H,30,33)
InChIKeyDNUFWDAJQJFENI-UHFFFAOYSA-N
XLogP8.13
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.94
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-(5-ethyl-2-methylheptyl)-1-[(4-methylphenyl)methyl]-4H-indeno[2,1-d]pyrazole-3-carboxamide
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6-bromo-1-(5-chloropentyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-[1]benzofuro[3,2-c]pyrazole-3-carboxamide
CID 46897085
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575863
5-bromo-2-hydroxy-N-(2-methylbutyl)benzamide
CID 107729737
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
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6-bromo-3-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052711
7-bromo-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxochromene-2-carboxamide
CID 35576051
5-bromo-2-chloro-N-(2-chloro-3-ethylpentyl)benzamide
CID 106287321
5-bromo-N-(4-bromo-2-methylbutyl)-2-methylbenzamide
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7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide (CID 70851366) is 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is CCC(CC)CCC(C)CNC(=O)c1nn(C2=CCC(C)C=C2Cl)c2c1oc1cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
The InChIKey is DNUFWDAJQJFENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrClN3O2/c1-5-18(6-2)9-7-17(4)15-30-27(33)24-26-25(20-11-10-19(28)14-23(20)34-26)32(31-24)22-12-8-16(3)13-21(22)29/h10-14,16-18H,5-9,15H2,1-4H3,(H,30,33).
What are the key properties of 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide?
6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide has a molecular weight of 546.94 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-(5-ethyl-2-methylheptyl)-[1]benzofuro[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 70851366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).