N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine

C29H29N3 — CID 126655653

IUPACN-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine
SMILESC=CCN(CC(=C)C)c1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H29N3/c1-4-21-31(23-24(2)3)28-20-22-32(30-28)29(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-20,22H,1-2,21,23H2,3H3
InChIKeyIKPDQVIRZBMBTP-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.29
Rot. Bonds9

About N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine

N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine (PubChem CID 126655653) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine
PubChem CID126655653
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC NameN-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine
SMILESC=CCN(CC(=C)C)c1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H29N3/c1-4-21-31(23-24(2)3)28-20-22-32(30-28)29(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-20,22H,1-2,21,23H2,3H3
InChIKeyIKPDQVIRZBMBTP-UHFFFAOYSA-N
XLogP6.29
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine?
The IUPAC name of N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine (CID 126655653) is N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine.
What is the SMILES notation for N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine?
The canonical SMILES for N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine is C=CCN(CC(=C)C)c1ccn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine?
The InChIKey is IKPDQVIRZBMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3/c1-4-21-31(23-24(2)3)28-20-22-32(30-28)29(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h4-20,22H,1-2,21,23H2,3H3.
What are the key properties of N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine?
N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine has a molecular weight of 419.57 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-N-prop-2-enyl-1-tritylpyrazol-3-amine is sourced from PubChem (CID 126655653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).