1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide

C21H27BrN6O3 — CID 19278088

IUPAC1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H27BrN6O3/c1-3-26-10-16(22)17(23-26)11-25(2)20(29)19-18(28(30)31)12-27(24-19)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,12-15H,3-9,11H2,1-2H3
InChIKeyFHZQKRXGAOLQLL-UHFFFAOYSA-N
MW491.39 g/mol
LogP3.97
Rot. Bonds6

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

1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 19278088) has the molecular formula C21H27BrN6O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
PubChem CID19278088
Molecular FormulaC21H27BrN6O3
Molecular Weight491.39 g/mol
Exact Mass490.13
IUPAC Name1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1
InChIInChI=1S/C21H27BrN6O3/c1-3-26-10-16(22)17(23-26)11-25(2)20(29)19-18(28(30)31)12-27(24-19)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,12-15H,3-9,11H2,1-2H3
InChIKeyFHZQKRXGAOLQLL-UHFFFAOYSA-N
XLogP3.97
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
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-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19278082
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989
3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558434
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,3,5-trimethyladamantane-1-carboxamide
CID 4776846
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19451997
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-[(5-fluoro-2-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279060

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide (CID 19278088) is 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is FHZQKRXGAOLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O3/c1-3-26-10-16(22)17(23-26)11-25(2)20(29)19-18(28(30)31)12-27(24-19)21-7-13-4-14(8-21)6-15(5-13)9-21/h10,12-15H,3-9,11H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19278088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).