N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide

C27H25N3O2 — CID 55644599

IUPACN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H25N3O2/c1-19-20(18-30(29-19)21-11-3-2-4-12-21)10-9-17-28-27(31)26-22-13-5-7-15-24(22)32-25-16-8-6-14-23(25)26/h2-8,11-16,18,26H,9-10,17H2,1H3,(H,28,31)
InChIKeyWMRFQWSIWXWROQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.17
Rot. Bonds6

About N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide

N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide (PubChem CID 55644599) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide
PubChem CID55644599
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC NameN-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide
SMILESCc1nn(-c2ccccc2)cc1CCCNC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C27H25N3O2/c1-19-20(18-30(29-19)21-11-3-2-4-12-21)10-9-17-28-27(31)26-22-13-5-7-15-24(22)32-25-16-8-6-14-23(25)26/h2-8,11-16,18,26H,9-10,17H2,1H3,(H,28,31)
InChIKeyWMRFQWSIWXWROQ-UHFFFAOYSA-N
XLogP5.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide (CID 55644599) is N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide is Cc1nn(-c2ccccc2)cc1CCCNC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide?
The InChIKey is WMRFQWSIWXWROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-19-20(18-30(29-19)21-11-3-2-4-12-21)10-9-17-28-27(31)26-22-13-5-7-15-24(22)32-25-16-8-6-14-23(25)26/h2-8,11-16,18,26H,9-10,17H2,1H3,(H,28,31).
What are the key properties of N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide?
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 55644599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).