7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine

C23H30N5+ — CID 7633677

IUPAC7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)cnn23)CC1
InChIInChI=1S/C23H29N5/c1-17(2)16-26-10-12-27(13-11-26)22-14-21(18(3)4)25-23-20(15-24-28(22)23)19-8-6-5-7-9-19/h5-9,14-15,18H,1,10-13,16H2,2-4H3/p+1
InChIKeyLBHNCCLRJIRXLX-UHFFFAOYSA-O
MW376.53 g/mol
LogP2.80
Rot. Bonds5

About 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine

7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 7633677) has the molecular formula C23H30N5+ and a molecular weight of 376.53 g/mol. Its IUPAC name is 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
PubChem CID7633677
Molecular FormulaC23H30N5+
Molecular Weight376.53 g/mol
Exact Mass376.25
IUPAC Name7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
SMILESC=C(C)C[NH+]1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)cnn23)CC1
InChIInChI=1S/C23H29N5/c1-17(2)16-26-10-12-27(13-11-26)22-14-21(18(3)4)25-23-20(15-24-28(22)23)19-8-6-5-7-9-19/h5-9,14-15,18H,1,10-13,16H2,2-4H3/p+1
InChIKeyLBHNCCLRJIRXLX-UHFFFAOYSA-O
XLogP2.80
TPSA37.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine (CID 7633677) is 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine is C=C(C)C[NH+]1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)cnn23)CC1.
What is the InChIKey of 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is LBHNCCLRJIRXLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N5/c1-17(2)16-26-10-12-27(13-11-26)22-14-21(18(3)4)25-23-20(15-24-28(22)23)19-8-6-5-7-9-19/h5-9,14-15,18H,1,10-13,16H2,2-4H3/p+1.
What are the key properties of 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine?
7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 376.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methylprop-2-enyl)piperazin-4-ium-1-yl]-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 7633677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).