2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide

C26H27BrClFN6O3 — CID 19339197

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C26H27BrClFN6O3/c1-15-5-22(31-33(15)12-18-20(28)3-2-4-21(18)29)30-23(36)11-25-7-16-6-17(8-25)10-26(9-16,14-25)34-13-19(27)24(32-34)35(37)38/h2-5,13,16-17H,6-12,14H2,1H3,(H,30,31,36)
InChIKeyHGGHUZZLQFEPCX-UHFFFAOYSA-N
MW605.90 g/mol
LogP6.22
Rot. Bonds7

About 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 19339197) has the molecular formula C26H27BrClFN6O3 and a molecular weight of 605.90 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
PubChem CID19339197
Molecular FormulaC26H27BrClFN6O3
Molecular Weight605.90 g/mol
Exact Mass604.10
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)nn1Cc1c(F)cccc1Cl
InChIInChI=1S/C26H27BrClFN6O3/c1-15-5-22(31-33(15)12-18-20(28)3-2-4-21(18)29)30-23(36)11-25-7-16-6-17(8-25)10-26(9-16,14-25)34-13-19(27)24(32-34)35(37)38/h2-5,13,16-17H,6-12,14H2,1H3,(H,30,31,36)
InChIKeyHGGHUZZLQFEPCX-UHFFFAOYSA-N
XLogP6.22
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19339511
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19404891
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336037
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404705
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[2-(4-chloropyrazol-1-yl)ethyl]acetamide
CID 19283437
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]acetamide
CID 19338485
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323426
1-(4-benzylpiperazin-1-yl)-2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]ethanone
CID 19289285
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398141
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284293
4-[[2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]acetyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400272

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide (CID 19339197) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)CC23CC4CC(C2)CC(n2cc(Br)c([N+](=O)[O-])n2)(C4)C3)nn1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is HGGHUZZLQFEPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClFN6O3/c1-15-5-22(31-33(15)12-18-20(28)3-2-4-21(18)29)30-23(36)11-25-7-16-6-17(8-25)10-26(9-16,14-25)34-13-19(27)24(32-34)35(37)38/h2-5,13,16-17H,6-12,14H2,1H3,(H,30,31,36).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 605.90 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 19339197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).