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

C23H30ClFN7O2+ — CID 10577066

IUPAC3-chloro-7-[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)cnc3c(Cl)c[nH][n+]23)CC1
InChIInChI=1S/C23H29ClFN7O2/c1-29(2)23(33)17-14-27-22-18(24)15-28-32(22)21(17)26-7-4-8-30-9-11-31(12-10-30)19-6-5-16(25)13-20(19)34-3/h5-6,13-15H,4,7-12H2,1-3H3,(H,26,27,28,33)/p+1
InChIKeyIIXNABCIGLQFIV-UHFFFAOYSA-O
MW490.99 g/mol
LogP2.28
Rot. Bonds8

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

3-chloro-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 10577066) has the molecular formula C23H30ClFN7O2+ and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-chloro-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 Name3-chloro-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 CID10577066
Molecular FormulaC23H30ClFN7O2+
Molecular Weight490.99 g/mol
Exact Mass490.21
IUPAC Name3-chloro-7-[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)cnc3c(Cl)c[nH][n+]23)CC1
InChIInChI=1S/C23H29ClFN7O2/c1-29(2)23(33)17-14-27-22-18(24)15-28-32(22)21(17)26-7-4-8-30-9-11-31(12-10-30)19-6-5-16(25)13-20(19)34-3/h5-6,13-15H,4,7-12H2,1-3H3,(H,26,27,28,33)/p+1
InChIKeyIIXNABCIGLQFIV-UHFFFAOYSA-O
XLogP2.28
TPSA80.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 52.28
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 3-chloro-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 3-chloro-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 10577066) is 3-chloro-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 3-chloro-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 3-chloro-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)cnc3c(Cl)c[nH][n+]23)CC1.
What is the InChIKey of 3-chloro-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 IIXNABCIGLQFIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29ClFN7O2/c1-29(2)23(33)17-14-27-22-18(24)15-28-32(22)21(17)26-7-4-8-30-9-11-31(12-10-30)19-6-5-16(25)13-20(19)34-3/h5-6,13-15H,4,7-12H2,1-3H3,(H,26,27,28,33)/p+1.
What are the key properties of 3-chloro-7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
3-chloro-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 490.99 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 10577066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).