4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid

C15H19N5O3S — CID 90722159

IUPAC4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid
SMILESCC(C)(CCCS(=O)(=O)O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H19N5O3S/c1-15(2,5-3-7-24(21,22)23)20-9-11(8-19-20)13-12-4-6-16-14(12)18-10-17-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17,18)(H,21,22,23)
InChIKeyNFLZVVTYMJRRBX-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.22
Rot. Bonds6

About 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid

4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid (PubChem CID 90722159) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid.

Molecular Properties

Compound Name4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid
PubChem CID90722159
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid
SMILESCC(C)(CCCS(=O)(=O)O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H19N5O3S/c1-15(2,5-3-7-24(21,22)23)20-9-11(8-19-20)13-12-4-6-16-14(12)18-10-17-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17,18)(H,21,22,23)
InChIKeyNFLZVVTYMJRRBX-UHFFFAOYSA-N
XLogP2.22
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid?
The IUPAC name of 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid (CID 90722159) is 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid.
What is the SMILES notation for 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid?
The canonical SMILES for 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid is CC(C)(CCCS(=O)(=O)O)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid?
The InChIKey is NFLZVVTYMJRRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-15(2,5-3-7-24(21,22)23)20-9-11(8-19-20)13-12-4-6-16-14(12)18-10-17-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,16,17,18)(H,21,22,23).
What are the key properties of 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid?
4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentane-1-sulfonic acid is sourced from PubChem (CID 90722159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).