N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide

C16H25N7O2S — CID 14726864

IUPACN-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H25N7O2S/c1-26(24,25)20-15-13-19-23(14-15)8-3-2-7-21-9-11-22(12-10-21)16-17-5-4-6-18-16/h4-6,13-14,20H,2-3,7-12H2,1H3
InChIKeyYEYPABYUNOVUGE-UHFFFAOYSA-N
MW379.49 g/mol
LogP0.65
Rot. Bonds8

About N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide

N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide (PubChem CID 14726864) has the molecular formula C16H25N7O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide
PubChem CID14726864
Molecular FormulaC16H25N7O2S
Molecular Weight379.49 g/mol
Exact Mass379.18
IUPAC NameN-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C16H25N7O2S/c1-26(24,25)20-15-13-19-23(14-15)8-3-2-7-21-9-11-22(12-10-21)16-17-5-4-6-18-16/h4-6,13-14,20H,2-3,7-12H2,1H3
InChIKeyYEYPABYUNOVUGE-UHFFFAOYSA-N
XLogP0.65
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide (CID 14726864) is N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide?
The InChIKey is YEYPABYUNOVUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S/c1-26(24,25)20-15-13-19-23(14-15)8-3-2-7-21-9-11-22(12-10-21)16-17-5-4-6-18-16/h4-6,13-14,20H,2-3,7-12H2,1H3.
What are the key properties of N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide?
N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide has a molecular weight of 379.49 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 14726864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).