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

C22H24F2N4O5 — CID 19266031

IUPAC1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O5/c1-32-18-7-15(2-3-17(18)33-21(23)24)25-20(29)19-16(28(30)31)11-27(26-19)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,25,29)
InChIKeyUSXFXHNUIDSXHM-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.58
Rot. Bonds7

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

1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19266031) has the molecular formula C22H24F2N4O5 and a molecular weight of 462.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide
PubChem CID19266031
Molecular FormulaC22H24F2N4O5
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C22H24F2N4O5/c1-32-18-7-15(2-3-17(18)33-21(23)24)25-20(29)19-16(28(30)31)11-27(26-19)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,25,29)
InChIKeyUSXFXHNUIDSXHM-UHFFFAOYSA-N
XLogP4.58
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.58
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-methoxyphenyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide (CID 19266031) is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide is COc1cc(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-methoxyphenyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is USXFXHNUIDSXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5/c1-32-18-7-15(2-3-17(18)33-21(23)24)25-20(29)19-16(28(30)31)11-27(26-19)22-8-12-4-13(9-22)6-14(5-12)10-22/h2-3,7,11-14,21H,4-6,8-10H2,1H3,(H,25,29).
What are the key properties of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.58, 7 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-methoxyphenyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).