N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

C23H26F3N5O5 — CID 6733302

IUPACN'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCC1(C)C2CCC1(C)C(O)C2CC(=O)NNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C23H26F3N5O5/c1-21(2)16-8-9-22(21,3)19(33)14(16)10-17(32)28-29-20(34)15-11-27-30(18(15)23(24,25)26)12-4-6-13(7-5-12)31(35)36/h4-7,11,14,16,19,33H,8-10H2,1-3H3,(H,28,32)(H,29,34)
InChIKeyHFPSQYQUWQWSJX-UHFFFAOYSA-N
MW509.49 g/mol
LogP3.38
Rot. Bonds5

About N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide

N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 6733302) has the molecular formula C23H26F3N5O5 and a molecular weight of 509.49 g/mol. Its IUPAC name is N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID6733302
Molecular FormulaC23H26F3N5O5
Molecular Weight509.49 g/mol
Exact Mass509.19
IUPAC NameN'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCC1(C)C2CCC1(C)C(O)C2CC(=O)NNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C23H26F3N5O5/c1-21(2)16-8-9-22(21,3)19(33)14(16)10-17(32)28-29-20(34)15-11-27-30(18(15)23(24,25)26)12-4-6-13(7-5-12)31(35)36/h4-7,11,14,16,19,33H,8-10H2,1-3H3,(H,28,32)(H,29,34)
InChIKeyHFPSQYQUWQWSJX-UHFFFAOYSA-N
XLogP3.38
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.38
H-Bond Donors ≤ 53
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'}

Analyze N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide with MolForge

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Related Compounds

3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 170887046
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
N-(3-chlorophenyl)-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2808385
N-[2-(3-chlorophenyl)ethyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90814630
5-amino-1-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrazole-4-carbonitrile
CID 2809050
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
N-cyclopropyl-1-(4-nitrophenyl)-5-propylpyrazole-4-carboxamide
CID 83282099
N-[2-(1H-benzimidazol-2-yl)phenyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175047452
N'-[2-(1H-indol-3-yl)acetyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 36759070
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
1-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 49062515

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 6733302) is N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is CC1(C)C2CCC1(C)C(O)C2CC(=O)NNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is HFPSQYQUWQWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O5/c1-21(2)16-8-9-22(21,3)19(33)14(16)10-17(32)28-29-20(34)15-11-27-30(18(15)23(24,25)26)12-4-6-13(7-5-12)31(35)36/h4-7,11,14,16,19,33H,8-10H2,1-3H3,(H,28,32)(H,29,34).
What are the key properties of N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide?
N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 509.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetyl]-1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 6733302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).