N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline

C23H22F2N4O2 — CID 11718784

IUPACN-[(2,6-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-])ccc2NCc2c(F)cccc2F)n1
InChIInChI=1S/C23H22F2N4O2/c1-23(2,3)11-10-15-14-28(4)27-22(15)17-12-16(29(30)31)8-9-21(17)26-13-18-19(24)6-5-7-20(18)25/h5-9,12,14,26H,13H2,1-4H3
InChIKeyYDYSNRDFVIGHJN-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.28
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline

N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (PubChem CID 11718784) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
PubChem CID11718784
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC NameN-[(2,6-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-])ccc2NCc2c(F)cccc2F)n1
InChIInChI=1S/C23H22F2N4O2/c1-23(2,3)11-10-15-14-28(4)27-22(15)17-12-16(29(30)31)8-9-21(17)26-13-18-19(24)6-5-7-20(18)25/h5-9,12,14,26H,13H2,1-4H3
InChIKeyYDYSNRDFVIGHJN-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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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (CID 11718784) is N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The canonical SMILES for N-[(2,6-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-])ccc2NCc2c(F)cccc2F)n1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The InChIKey is YDYSNRDFVIGHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-23(2,3)11-10-15-14-28(4)27-22(15)17-12-16(29(30)31)8-9-21(17)26-13-18-19(24)6-5-7-20(18)25/h5-9,12,14,26H,13H2,1-4H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
N-[(2,6-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-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline is sourced from PubChem (CID 11718784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).