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

C22H26N4O — CID 55766684

IUPAC(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC(C)(C)n1nc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1C1CC1
InChIInChI=1S/C22H26N4O/c1-22(2,3)26-20(14-8-9-14)12-19(24-26)21(27)25-11-10-18-16(13-25)15-6-4-5-7-17(15)23-18/h4-7,12,14,23H,8-11,13H2,1-3H3
InChIKeyPVFCJHDRAPULOG-UHFFFAOYSA-N
MW362.48 g/mol
LogP4.20
Rot. Bonds2

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

(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 55766684) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID55766684
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCC(C)(C)n1nc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1C1CC1
InChIInChI=1S/C22H26N4O/c1-22(2,3)26-20(14-8-9-14)12-19(24-26)21(27)25-11-10-18-16(13-25)15-6-4-5-7-17(15)23-18/h4-7,12,14,23H,8-11,13H2,1-3H3
InChIKeyPVFCJHDRAPULOG-UHFFFAOYSA-N
XLogP4.20
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 54.20
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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Related Compounds

2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(3,4,5-trifluorophenyl)methanone
CID 141122656
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 124614260
[1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 55875478
1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl-(2,4,6-trifluorophenyl)methanone
CID 141122655
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
(3-amino-1H-1,2,4-triazol-5-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 62792111
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
2,2-dimethyl-1-[2-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 55572930
(3R)-1-(1-tert-butyl-5-cyclopropylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 129414668
(2-chlorofuran-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 106686229

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 55766684) is (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is CC(C)(C)n1nc(C(=O)N2CCc3[nH]c4ccccc4c3C2)cc1C1CC1.
What is the InChIKey of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is PVFCJHDRAPULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(2,3)26-20(14-8-9-14)12-19(24-26)21(27)25-11-10-18-16(13-25)15-6-4-5-7-17(15)23-18/h4-7,12,14,23H,8-11,13H2,1-3H3.
What are the key properties of (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 362.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-5-cyclopropylpyrazol-3-yl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 55766684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).