1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide

C22H24N4O5 — CID 4143390

IUPAC1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c27-21(23-10-13-1-2-18-19(6-13)31-12-30-18)20-17(26(28)29)11-25(24-20)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16H,3-5,7-10,12H2,(H,23,27)
InChIKeyMKMLHZKDTOKKAP-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.38
Rot. Bonds5

About 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide (PubChem CID 4143390) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide
PubChem CID4143390
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c27-21(23-10-13-1-2-18-19(6-13)31-12-30-18)20-17(26(28)29)11-25(24-20)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16H,3-5,7-10,12H2,(H,23,27)
InChIKeyMKMLHZKDTOKKAP-UHFFFAOYSA-N
XLogP3.38
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.38
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

[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 1009407
1-(1-adamantyl)-4-nitro-N-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 4301753
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
N'-(1,3-benzodioxol-5-ylmethylene)-4-nitro-1-methyl-1H-pyrazole-3-carbohydrazide
CID 6873006
1-(1-adamantyl)-N-(4-methoxyphenyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 12005195
4-(2-(benzo[d][1,3]dioxol-5-yl)ethylamino)-1-methyl-N-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxamide
CID 44439461
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2810917
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90990722
1-(1-adamantyl)-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19265848
1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide
CID 19265972
1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide
CID 19266031
1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide
CID 19266032

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide (CID 4143390) is 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is MKMLHZKDTOKKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c27-21(23-10-13-1-2-18-19(6-13)31-12-30-18)20-17(26(28)29)11-25(24-20)22-7-14-3-15(8-22)5-16(4-14)9-22/h1-2,6,11,14-16H,3-5,7-10,12H2,(H,23,27).
What are the key properties of 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-(1,3-benzodioxol-5-ylmethyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 4143390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).