1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine

C25H27N5 — CID 68954840

IUPAC1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine
SMILESCn1ncc(NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C25H27N5/c1-30-24(26)23(19-29-30)27-17-18-28-25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,27-28H,17-18,26H2,1H3
InChIKeyNSSWDFXRTKEECO-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.00
Rot. Bonds8

About 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine

1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine (PubChem CID 68954840) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine
PubChem CID68954840
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC Name1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine
SMILESCn1ncc(NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N
InChIInChI=1S/C25H27N5/c1-30-24(26)23(19-29-30)27-17-18-28-25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,27-28H,17-18,26H2,1H3
InChIKeyNSSWDFXRTKEECO-UHFFFAOYSA-N
XLogP4.00
TPSA67.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine (CID 68954840) is 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine is Cn1ncc(NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c1N.
What is the InChIKey of 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine?
The InChIKey is NSSWDFXRTKEECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-30-24(26)23(19-29-30)27-17-18-28-25(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,27-28H,17-18,26H2,1H3.
What are the key properties of 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine?
1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine has a molecular weight of 397.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-N-[2-(tritylamino)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 68954840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).