4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

C28H29BrN4O3 — CID 1060932

IUPAC4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN4O3/c1-19-8-5-6-10-23(19)33-25(16-24(31-33)28(2,3)4)30-26(34)18-32(17-22-9-7-15-36-22)27(35)20-11-13-21(29)14-12-20/h5-16H,17-18H2,1-4H3,(H,30,34)
InChIKeyYSYIGFFFGIPCOG-UHFFFAOYSA-N
MW549.47 g/mol
LogP6.11
Rot. Bonds7

About 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide

4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 1060932) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID1060932
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Name4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN4O3/c1-19-8-5-6-10-23(19)33-25(16-24(31-33)28(2,3)4)30-26(34)18-32(17-22-9-7-15-36-22)27(35)20-11-13-21(29)14-12-20/h5-16H,17-18H2,1-4H3,(H,30,34)
InChIKeyYSYIGFFFGIPCOG-UHFFFAOYSA-N
XLogP6.11
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-chloro-N-(furan-2-ylmethyl)benzamide
CID 1056484
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)hexanamide
CID 4235191
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)decanamide
CID 4238107
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-benzyl-2-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 42740960
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068
3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733402
4-bromo-N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4652701
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-phenylbenzamide
CID 42735487
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide (CID 1060932) is 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is YSYIGFFFGIPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-19-8-5-6-10-23(19)33-25(16-24(31-33)28(2,3)4)30-26(34)18-32(17-22-9-7-15-36-22)27(35)20-11-13-21(29)14-12-20/h5-16H,17-18H2,1-4H3,(H,30,34).
What are the key properties of 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide?
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 549.47 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1060932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).