7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide

C23H31FN7O2+ — CID 10647512

IUPAC7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
SMILESCOc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3cc[nH][n+]23)CC1
InChIInChI=1S/C23H30FN7O2/c1-28(2)23(32)18-16-26-21-7-9-27-31(21)22(18)25-8-4-10-29-11-13-30(14-12-29)19-6-5-17(24)15-20(19)33-3/h5-7,9,15-16H,4,8,10-14H2,1-3H3,(H,25,26,27,32)/p+1
InChIKeyLGXAYBNNXNQCIM-UHFFFAOYSA-O
MW456.55 g/mol
LogP1.62
Rot. Bonds8

About 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide

7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide (PubChem CID 10647512) has the molecular formula C23H31FN7O2+ and a molecular weight of 456.55 g/mol. Its IUPAC name is 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide.

Molecular Properties

Compound Name7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
PubChem CID10647512
Molecular FormulaC23H31FN7O2+
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
SMILESCOc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3cc[nH][n+]23)CC1
InChIInChI=1S/C23H30FN7O2/c1-28(2)23(32)18-16-26-21-7-9-27-31(21)22(18)25-8-4-10-29-11-13-30(14-12-29)19-6-5-17(24)15-20(19)33-3/h5-7,9,15-16H,4,8,10-14H2,1-3H3,(H,25,26,27,32)/p+1
InChIKeyLGXAYBNNXNQCIM-UHFFFAOYSA-O
XLogP1.62
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The IUPAC name of 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide (CID 10647512) is 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide.
What is the SMILES notation for 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The canonical SMILES for 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide is COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3cc[nH][n+]23)CC1.
What is the InChIKey of 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The InChIKey is LGXAYBNNXNQCIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30FN7O2/c1-28(2)23(32)18-16-26-21-7-9-27-31(21)22(18)25-8-4-10-29-11-13-30(14-12-29)19-6-5-17(24)15-20(19)33-3/h5-7,9,15-16H,4,8,10-14H2,1-3H3,(H,25,26,27,32)/p+1.
What are the key properties of 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide is sourced from PubChem (CID 10647512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).