1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide

C19H21F3N6O3 — CID 19266090

IUPAC1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21F3N6O3/c1-9-14(16(25-24-9)19(20,21)22)23-17(29)15-13(28(30)31)8-27(26-15)18-5-10-2-11(6-18)4-12(3-10)7-18/h8,10-12H,2-7H2,1H3,(H,23,29)(H,24,25)
InChIKeyCHINDQNMKRYNDS-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.02
Rot. Bonds4

About 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide

1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (PubChem CID 19266090) has the molecular formula C19H21F3N6O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
PubChem CID19266090
Molecular FormulaC19H21F3N6O3
Molecular Weight438.41 g/mol
Exact Mass438.16
IUPAC Name1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21F3N6O3/c1-9-14(16(25-24-9)19(20,21)22)23-17(29)15-13(28(30)31)8-27(26-15)18-5-10-2-11(6-18)4-12(3-10)7-18/h8,10-12H,2-7H2,1H3,(H,23,29)(H,24,25)
InChIKeyCHINDQNMKRYNDS-UHFFFAOYSA-N
XLogP4.02
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide (CID 19266090) is 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
The InChIKey is CHINDQNMKRYNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3/c1-9-14(16(25-24-9)19(20,21)22)23-17(29)15-13(28(30)31)8-27(26-15)18-5-10-2-11(6-18)4-12(3-10)7-18/h8,10-12H,2-7H2,1H3,(H,23,29)(H,24,25).
What are the key properties of 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide?
1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).