1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide

C25H27N7O4 — CID 19266046

IUPAC1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C25H27N7O4/c1-30-6-5-20(28-30)23(33)26-18-3-2-4-19(10-18)27-24(34)22-21(32(35)36)14-31(29-22)25-11-15-7-16(12-25)9-17(8-15)13-25/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,33)(H,27,34)
InChIKeyOQULHOXCLRRCFJ-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.95
Rot. Bonds6

About 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19266046) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
PubChem CID19266046
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cccc(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C25H27N7O4/c1-30-6-5-20(28-30)23(33)26-18-3-2-4-19(10-18)27-24(34)22-21(32(35)36)14-31(29-22)25-11-15-7-16(12-25)9-17(8-15)13-25/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,33)(H,27,34)
InChIKeyOQULHOXCLRRCFJ-UHFFFAOYSA-N
XLogP3.95
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-N-[3-[(4-nitro-1H-pyrazole-5-carbonyl)amino]phenyl]pyrazole-3-carboxamide
CID 19479707
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 19265856
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
1-(1-adamantyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19278082
1-(1-adamantyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
N-[3-[(2-ethylpyrazole-3-carbonyl)amino]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19264027
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
N-[3-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19567929
3-[[1-(1-adamantyl)-4-nitropyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 19266042

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide (CID 19266046) is 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cccc(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is OQULHOXCLRRCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-30-6-5-20(28-30)23(33)26-18-3-2-4-19(10-18)27-24(34)22-21(32(35)36)14-31(29-22)25-11-15-7-16(12-25)9-17(8-15)13-25/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,33)(H,27,34).
What are the key properties of 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).