[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid

C27H28N4O3 — CID 68953743

IUPAC[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid
SMILESCn1ncc(C(O)CCNC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-31-25(23(19-29-31)24(32)17-18-28-26(33)34)30-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,24,28,30,32H,17-18H2,1H3,(H,33,34)
InChIKeyUVGOTNKSESAAFG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.52
Rot. Bonds9

About [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid

[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid (PubChem CID 68953743) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid
PubChem CID68953743
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid
SMILESCn1ncc(C(O)CCNC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4O3/c1-31-25(23(19-29-31)24(32)17-18-28-26(33)34)30-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,24,28,30,32H,17-18H2,1H3,(H,33,34)
InChIKeyUVGOTNKSESAAFG-UHFFFAOYSA-N
XLogP4.52
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid (CID 68953743) is [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid is Cn1ncc(C(O)CCNC(=O)O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid?
The InChIKey is UVGOTNKSESAAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-31-25(23(19-29-31)24(32)17-18-28-26(33)34)30-27(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,24,28,30,32H,17-18H2,1H3,(H,33,34).
What are the key properties of [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid?
[3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid has a molecular weight of 456.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamic acid is sourced from PubChem (CID 68953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).