1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide

C24H23BrCl2N6O3 — CID 19265951

IUPAC1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23BrCl2N6O3/c25-17-11-31(10-13-1-2-18(26)19(27)6-13)30-22(17)28-23(34)21-20(33(35)36)12-32(29-21)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,6,11-12,14-16H,3-5,7-10H2,(H,28,30,34)
InChIKeyVJJABDKJPCXYTK-UHFFFAOYSA-N
MW594.30 g/mol
LogP6.28
Rot. Bonds6

About 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19265951) has the molecular formula C24H23BrCl2N6O3 and a molecular weight of 594.30 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19265951
Molecular FormulaC24H23BrCl2N6O3
Molecular Weight594.30 g/mol
Exact Mass592.04
IUPAC Name1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H23BrCl2N6O3/c25-17-11-31(10-13-1-2-18(26)19(27)6-13)30-22(17)28-23(34)21-20(33(35)36)12-32(29-21)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,6,11-12,14-16H,3-5,7-10H2,(H,28,30,34)
InChIKeyVJJABDKJPCXYTK-UHFFFAOYSA-N
XLogP6.28
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 56.28
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

1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
CID 19266046
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 19265856
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874
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
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (CID 19265951) is 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is VJJABDKJPCXYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N6O3/c25-17-11-31(10-13-1-2-18(26)19(27)6-13)30-22(17)28-23(34)21-20(33(35)36)12-32(29-21)24-7-14-3-15(8-24)5-16(4-14)9-24/h1-2,6,11-12,14-16H,3-5,7-10H2,(H,28,30,34).
What are the key properties of 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 594.30 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).