[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C22H18ClFN4O — CID 43036837

IUPAC[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H18ClFN4O/c1-13-20(21(23)28(26-13)15-8-6-14(24)7-9-15)22(29)27-11-10-19-17(12-27)16-4-2-3-5-18(16)25-19/h2-9,25H,10-12H2,1H3
InChIKeyITPKYSGEYKHRSO-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.65
Rot. Bonds2

About [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 43036837) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID43036837
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C22H18ClFN4O/c1-13-20(21(23)28(26-13)15-8-6-14(24)7-9-15)22(29)27-11-10-19-17(12-27)16-4-2-3-5-18(16)25-19/h2-9,25H,10-12H2,1H3
InChIKeyITPKYSGEYKHRSO-UHFFFAOYSA-N
XLogP4.65
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 43036837) is [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is ITPKYSGEYKHRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-13-20(21(23)28(26-13)15-8-6-14(24)7-9-15)22(29)27-11-10-19-17(12-27)16-4-2-3-5-18(16)25-19/h2-9,25H,10-12H2,1H3.
What are the key properties of [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 408.86 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 43036837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).