2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid

C28H29N7O3 — CID 69464093

IUPAC2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid
SMILESCn1ncc(NC(=O)NCC/N=C/NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N7O3/c1-35-25(24(19-32-35)33-26(36)30-18-17-29-20-31-27(37)38)34-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20,34H,17-18H2,1H3,(H,29,31)(H,37,38)(H2,30,33,36)
InChIKeyMNIHHALOTHUFNF-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.24
Rot. Bonds10

About 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid

2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid (PubChem CID 69464093) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid.

Molecular Properties

Compound Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid
PubChem CID69464093
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid
SMILESCn1ncc(NC(=O)NCC/N=C/NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29N7O3/c1-35-25(24(19-32-35)33-26(36)30-18-17-29-20-31-27(37)38)34-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20,34H,17-18H2,1H3,(H,29,31)(H,37,38)(H2,30,33,36)
InChIKeyMNIHHALOTHUFNF-UHFFFAOYSA-N
XLogP4.24
TPSA132.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid?
The IUPAC name of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid (CID 69464093) is 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid.
What is the SMILES notation for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid?
The canonical SMILES for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid is Cn1ncc(NC(=O)NCC/N=C/NC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid?
The InChIKey is MNIHHALOTHUFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-35-25(24(19-32-35)33-26(36)30-18-17-29-20-31-27(37)38)34-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,19-20,34H,17-18H2,1H3,(H,29,31)(H,37,38)(H2,30,33,36).
What are the key properties of 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid?
2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid has a molecular weight of 511.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyliminomethylcarbamic acid is sourced from PubChem (CID 69464093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).