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

C30H30N4O2 — CID 58691489

IUPACN,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C30H30N4O2/c1-30(2,3)18-17-25-22-32(4)31-29(25)27-19-26(34(35)36)15-16-28(27)33(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19,22H,20-21H2,1-4H3
InChIKeyKADKWEYBTVSSOZ-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.60
Rot. Bonds7

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

N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (PubChem CID 58691489) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
PubChem CID58691489
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC NameN,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)Cc2ccccc2)n1
InChIInChI=1S/C30H30N4O2/c1-30(2,3)18-17-25-22-32(4)31-29(25)27-19-26(34(35)36)15-16-28(27)33(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19,22H,20-21H2,1-4H3
InChIKeyKADKWEYBTVSSOZ-UHFFFAOYSA-N
XLogP6.60
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The IUPAC name of N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline (CID 58691489) is N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline.
What is the SMILES notation for N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The canonical SMILES for N,N-dibenzyl-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-])ccc2N(Cc2ccccc2)Cc2ccccc2)n1.
What is the InChIKey of N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
The InChIKey is KADKWEYBTVSSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-30(2,3)18-17-25-22-32(4)31-29(25)27-19-26(34(35)36)15-16-28(27)33(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24/h5-16,19,22H,20-21H2,1-4H3.
What are the key properties of N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline?
N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline has a molecular weight of 478.60 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline is sourced from PubChem (CID 58691489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).