[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C21H27N5O3 — CID 4769720

IUPAC[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)n1
InChIInChI=1S/C21H27N5O3/c1-4-24-11-17(26(28)29)19(23-24)20(27)25-13(3)18(12(2)22-25)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3
InChIKeyVSPKMRAEEXWCLE-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.78
Rot. Bonds4

About [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 4769720) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID4769720
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)n1
InChIInChI=1S/C21H27N5O3/c1-4-24-11-17(26(28)29)19(23-24)20(27)25-13(3)18(12(2)22-25)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3
InChIKeyVSPKMRAEEXWCLE-UHFFFAOYSA-N
XLogP3.78
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.78
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

(2,6-dimethylpiperidin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 4770786
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 4769120
4-(1-adamantyl)-3,5-dimethyl-1-(2-nitrophenyl)sulfonylpyrazole
CID 22771609
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19328845
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
CID 100629109
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 98331108
3-(1-adamantyl)-1-ethylpyrazole-4-carboxylic acid
CID 61264925
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 4769771
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 4769720) is [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)n2nc(C)c(C34CC5CC(CC(C5)C3)C4)c2C)n1.
What is the InChIKey of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is VSPKMRAEEXWCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-24-11-17(26(28)29)19(23-24)20(27)25-13(3)18(12(2)22-25)21-8-14-5-15(9-21)7-16(6-14)10-21/h11,14-16H,4-10H2,1-3H3.
What are the key properties of [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?
[4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 397.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-3,5-dimethylpyrazol-1-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 4769720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).