2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

C27H34BrN5O2 — CID 1052754

IUPAC2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C27H34BrN5O2/c1-18(2)16-32(26(35)29-21-9-7-8-20(28)14-21)17-25(34)30-24-15-23(27(4,5)6)31-33(24)22-12-10-19(3)11-13-22/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyXBCSAKNXMACDON-UHFFFAOYSA-N
MW540.51 g/mol
LogP6.37
Rot. Bonds7

About 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide

2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 1052754) has the molecular formula C27H34BrN5O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID1052754
Molecular FormulaC27H34BrN5O2
Molecular Weight540.51 g/mol
Exact Mass539.19
IUPAC Name2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C27H34BrN5O2/c1-18(2)16-32(26(35)29-21-9-7-8-20(28)14-21)17-25(34)30-24-15-23(27(4,5)6)31-33(24)22-12-10-19(3)11-13-22/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChIKeyXBCSAKNXMACDON-UHFFFAOYSA-N
XLogP6.37
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052755
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 1062328
2-[(3-bromophenyl)carbamoyl-propylamino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 3545202
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4009393
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3621664
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42733838
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4005763
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 1052756
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 1056718
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methylbutyl)amino]acetamide
CID 3263821
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4666820
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-propylamino]acetamide
CID 1052623

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide (CID 1052754) is 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(CC(C)C)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is XBCSAKNXMACDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O2/c1-18(2)16-32(26(35)29-21-9-7-8-20(28)14-21)17-25(34)30-24-15-23(27(4,5)6)31-33(24)22-12-10-19(3)11-13-22/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34).
What are the key properties of 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide?
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 540.51 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 1052754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).