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

C21H18N4O — CID 18138751

IUPAC(1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18N4O/c26-21(15-12-22-25(13-15)16-6-2-1-3-7-16)24-11-10-20-18(14-24)17-8-4-5-9-19(17)23-20/h1-9,12-13,23H,10-11,14H2
InChIKeyAVJCFQZEYNAZKI-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.55
Rot. Bonds2

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

(1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 18138751) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID18138751
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)c1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C21H18N4O/c26-21(15-12-22-25(13-15)16-6-2-1-3-7-16)24-11-10-20-18(14-24)17-8-4-5-9-19(17)23-20/h1-9,12-13,23H,10-11,14H2
InChIKeyAVJCFQZEYNAZKI-UHFFFAOYSA-N
XLogP3.55
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.55
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 (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 18138751) is (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(c1cnn(-c2ccccc2)c1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is AVJCFQZEYNAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c26-21(15-12-22-25(13-15)16-6-2-1-3-7-16)24-11-10-20-18(14-24)17-8-4-5-9-19(17)23-20/h1-9,12-13,23H,10-11,14H2.
What are the key properties of (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 18138751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).