N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline

C23H22F2N4O2 — CID 11711545

IUPACN-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H22F2N4O2/c1-23(2,3)8-7-16-14-28(4)27-22(16)20-12-19(29(30)31)5-6-21(20)26-13-15-9-17(24)11-18(25)10-15/h5-6,9-12,14,26H,13H2,1-4H3
InChIKeyOWKSOXAQYFSXSM-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.28
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline

N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (PubChem CID 11711545) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
PubChem CID11711545
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C23H22F2N4O2/c1-23(2,3)8-7-16-14-28(4)27-22(16)20-12-19(29(30)31)5-6-21(20)26-13-15-9-17(24)11-18(25)10-15/h5-6,9-12,14,26H,13H2,1-4H3
InChIKeyOWKSOXAQYFSXSM-UHFFFAOYSA-N
XLogP5.28
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl-1H-pyrazole-4-carbaldehyde (4-nitrophenyl)hydrazone
CID 5750556
2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]ethanamine
CID 72547036
1-[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-propyl-4-piperidyl)methyl]methanamine
CID 73352611
3-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]propan-1-amine
CID 73354110
2-(4-methylpiperazin-1-yl)-N-[[1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]ethanamine
CID 73355631
3-[4-[(benzylamino)methyl]-3-(3-nitrophenyl)-1H-pyrazol-1-yl]propanenitrile
CID 2200408
3-(4-fluorophenyl)-4-[(3R)-5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57394188
3-(4-fluorophenyl)-4-[(5R)-3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57401179
3-(4-Fluorophenyl)-4-[5-(3-nitrophenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71594536
3-(4-fluorophenyl)-4-[3-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenyl-pyrazole
CID 71594555
N-[(2-nitrophenyl)methyl]-1-propan-2-yl-6-(trifluoromethyl)indazol-4-amine
CID 168288604
1-(2,4-Difluorophenyl)-4-(2-nitrophenyl)pyrazole
CID 3544476

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (CID 11711545) is N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The InChIKey is OWKSOXAQYFSXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-23(2,3)8-7-16-14-28(4)27-22(16)20-12-19(29(30)31)5-6-21(20)26-13-15-9-17(24)11-18(25)10-15/h5-6,9-12,14,26H,13H2,1-4H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline has a molecular weight of 424.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline is sourced from PubChem (CID 11711545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).