1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide

C22H24F2N4O4 — CID 19265972

IUPAC1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24F2N4O4/c1-12-4-16(32-21(23)24)2-3-17(12)25-20(29)19-18(28(30)31)11-27(26-19)22-8-13-5-14(9-22)7-15(6-13)10-22/h2-4,11,13-15,21H,5-10H2,1H3,(H,25,29)
InChIKeyTTWRNOAHNRWDHU-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.88
Rot. Bonds6

About 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide (PubChem CID 19265972) has the molecular formula C22H24F2N4O4 and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide
PubChem CID19265972
Molecular FormulaC22H24F2N4O4
Molecular Weight446.45 g/mol
Exact Mass446.18
IUPAC Name1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24F2N4O4/c1-12-4-16(32-21(23)24)2-3-17(12)25-20(29)19-18(28(30)31)11-27(26-19)22-8-13-5-14(9-22)7-15(6-13)10-22/h2-4,11,13-15,21H,5-10H2,1H3,(H,25,29)
InChIKeyTTWRNOAHNRWDHU-UHFFFAOYSA-N
XLogP4.88
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-methylphenyl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide (CID 19265972) is 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide is Cc1cc(OC(F)F)ccc1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide?
The InChIKey is TTWRNOAHNRWDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4/c1-12-4-16(32-21(23)24)2-3-17(12)25-20(29)19-18(28(30)31)11-27(26-19)22-8-13-5-14(9-22)7-15(6-13)10-22/h2-4,11,13-15,21H,5-10H2,1H3,(H,25,29).
What are the key properties of 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[4-(difluoromethoxy)-2-methylphenyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19265972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).