1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide

C24H25ClN6O3 — CID 19263547

IUPAC1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN6O3/c25-19-3-1-15(2-4-19)13-29-6-5-21(27-29)26-23(32)22-20(31(33)34)14-30(28-22)24-10-16-7-17(11-24)9-18(8-16)12-24/h1-6,14,16-18H,7-13H2,(H,26,27,32)
InChIKeyGWOOCTYHAPTPIA-UHFFFAOYSA-N
MW480.96 g/mol
LogP4.87
Rot. Bonds6

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

1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19263547) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19263547
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC Name1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25ClN6O3/c25-19-3-1-15(2-4-19)13-29-6-5-21(27-29)26-23(32)22-20(31(33)34)14-30(28-22)24-10-16-7-17(11-24)9-18(8-16)12-24/h1-6,14,16-18H,7-13H2,(H,26,27,32)
InChIKeyGWOOCTYHAPTPIA-UHFFFAOYSA-N
XLogP4.87
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 54.87
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)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265951
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284480
1-(1-adamantyl)-N-(2-methylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265878
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 843698
1-(1-adamantyl)-N-[3-[(1-methylpyrazole-3-carbonyl)amino]phenyl]-4-nitropyrazole-3-carboxamide
CID 19266046
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279327
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
1-(1-adamantyl)-N-(2-methoxy-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 19265856
N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19284601
1-(1-adamantyl)-N-(3-morpholin-4-ylpropyl)-4-nitropyrazole-3-carboxamide
CID 19265874

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide (CID 19263547) is 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is GWOOCTYHAPTPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c25-19-3-1-15(2-4-19)13-29-6-5-21(27-29)26-23(32)22-20(31(33)34)14-30(28-22)24-10-16-7-17(11-24)9-18(8-16)12-24/h1-6,14,16-18H,7-13H2,(H,26,27,32).
What are the key properties of 1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 480.96 g/mol, XLogP of 4.87, 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-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19263547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).