1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide

C23H26F2N4O5 — CID 19266032

IUPAC1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide
SMILESCCOc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C23H26F2N4O5/c1-2-33-19-8-16(3-4-18(19)34-22(24)25)26-21(30)20-17(29(31)32)12-28(27-20)23-9-13-5-14(10-23)7-15(6-13)11-23/h3-4,8,12-15,22H,2,5-7,9-11H2,1H3,(H,26,30)
InChIKeyBUCBASJVUHJBME-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.97
Rot. Bonds8

About 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19266032) has the molecular formula C23H26F2N4O5 and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide
PubChem CID19266032
Molecular FormulaC23H26F2N4O5
Molecular Weight476.48 g/mol
Exact Mass476.19
IUPAC Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide
SMILESCCOc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C23H26F2N4O5/c1-2-33-19-8-16(3-4-18(19)34-22(24)25)26-21(30)20-17(29(31)32)12-28(27-20)23-9-13-5-14(10-23)7-15(6-13)11-23/h3-4,8,12-15,22H,2,5-7,9-11H2,1H3,(H,26,30)
InChIKeyBUCBASJVUHJBME-UHFFFAOYSA-N
XLogP4.97
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide (CID 19266032) is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide is CCOc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is BUCBASJVUHJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O5/c1-2-33-19-8-16(3-4-18(19)34-22(24)25)26-21(30)20-17(29(31)32)12-28(27-20)23-9-13-5-14(10-23)7-15(6-13)11-23/h3-4,8,12-15,22H,2,5-7,9-11H2,1H3,(H,26,30).
What are the key properties of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).