N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide

C27H22FN5O2 — CID 39022160

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
SMILESN#Cc1c(CCCNC(=O)C2c3ccccc3Oc3ccccc32)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C27H22FN5O2/c28-17-11-13-18(14-12-17)33-26(30)21(16-29)22(32-33)8-5-15-31-27(34)25-19-6-1-3-9-23(19)35-24-10-4-2-7-20(24)25/h1-4,6-7,9-14,25H,5,8,15,30H2,(H,31,34)
InChIKeyTVLCRIVOMHBLIG-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.45
Rot. Bonds6

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide (PubChem CID 39022160) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
PubChem CID39022160
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide
SMILESN#Cc1c(CCCNC(=O)C2c3ccccc3Oc3ccccc32)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C27H22FN5O2/c28-17-11-13-18(14-12-17)33-26(30)21(16-29)22(32-33)8-5-15-31-27(34)25-19-6-1-3-9-23(19)35-24-10-4-2-7-20(24)25/h1-4,6-7,9-14,25H,5,8,15,30H2,(H,31,34)
InChIKeyTVLCRIVOMHBLIG-UHFFFAOYSA-N
XLogP4.45
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide (CID 39022160) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide is N#Cc1c(CCCNC(=O)C2c3ccccc3Oc3ccccc32)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide?
The InChIKey is TVLCRIVOMHBLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c28-17-11-13-18(14-12-17)33-26(30)21(16-29)22(32-33)8-5-15-31-27(34)25-19-6-1-3-9-23(19)35-24-10-4-2-7-20(24)25/h1-4,6-7,9-14,25H,5,8,15,30H2,(H,31,34).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 39022160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).