[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride

C23H25ClFN4O2- — CID 56946918

IUPAC[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride
SMILESNc1c(C(=O)c2ccc(CCCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C23H25FN4O2.ClH/c24-19-7-9-20(10-8-19)28-23(25)21(16-26-28)22(29)18-5-3-17(4-6-18)2-1-11-27-12-14-30-15-13-27;/h3-10,16H,1-2,11-15,25H2;1H/p-1
InChIKeyBWNFDYQQQMCYID-UHFFFAOYSA-M
MW443.93 g/mol
LogP0.09
Rot. Bonds7

About [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride (PubChem CID 56946918) has the molecular formula C23H25ClFN4O2- and a molecular weight of 443.93 g/mol. Its IUPAC name is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride.

Molecular Properties

Compound Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride
PubChem CID56946918
Molecular FormulaC23H25ClFN4O2-
Molecular Weight443.93 g/mol
Exact Mass443.17
IUPAC Name[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride
SMILESNc1c(C(=O)c2ccc(CCCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1.[Cl-]
InChIInChI=1S/C23H25FN4O2.ClH/c24-19-7-9-20(10-8-19)28-23(25)21(16-26-28)22(29)18-5-3-17(4-6-18)2-1-11-27-12-14-30-15-13-27;/h3-10,16H,1-2,11-15,25H2;1H/p-1
InChIKeyBWNFDYQQQMCYID-UHFFFAOYSA-M
XLogP0.09
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride?
The IUPAC name of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride (CID 56946918) is [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride.
What is the SMILES notation for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride?
The canonical SMILES for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride is Nc1c(C(=O)c2ccc(CCCN3CCOCC3)cc2)cnn1-c1ccc(F)cc1.[Cl-].
What is the InChIKey of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride?
The InChIKey is BWNFDYQQQMCYID-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25FN4O2.ClH/c24-19-7-9-20(10-8-19)28-23(25)21(16-26-28)22(29)18-5-3-17(4-6-18)2-1-11-27-12-14-30-15-13-27;/h3-10,16H,1-2,11-15,25H2;1H/p-1.
What are the key properties of [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride?
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride has a molecular weight of 443.93 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-morpholin-4-ylpropyl)phenyl]methanone chloride is sourced from PubChem (CID 56946918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).