[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone

C22H23N5O — CID 122572642

IUPAC[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone
SMILESCc1cnc(-n2cnnc2)c(-c2ccc(C(=O)N3CC=CC3C(C)C)cc2)c1
InChIInChI=1S/C22H23N5O/c1-15(2)20-5-4-10-27(20)22(28)18-8-6-17(7-9-18)19-11-16(3)12-23-21(19)26-13-24-25-14-26/h4-9,11-15,20H,10H2,1-3H3
InChIKeyQHTHVLGTPQEMDC-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.67
Rot. Bonds4

About [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone

[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone (PubChem CID 122572642) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone
PubChem CID122572642
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone
SMILESCc1cnc(-n2cnnc2)c(-c2ccc(C(=O)N3CC=CC3C(C)C)cc2)c1
InChIInChI=1S/C22H23N5O/c1-15(2)20-5-4-10-27(20)22(28)18-8-6-17(7-9-18)19-11-16(3)12-23-21(19)26-13-24-25-14-26/h4-9,11-15,20H,10H2,1-3H3
InChIKeyQHTHVLGTPQEMDC-UHFFFAOYSA-N
XLogP3.67
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone?
The IUPAC name of [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone (CID 122572642) is [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone is Cc1cnc(-n2cnnc2)c(-c2ccc(C(=O)N3CC=CC3C(C)C)cc2)c1.
What is the InChIKey of [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone?
The InChIKey is QHTHVLGTPQEMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15(2)20-5-4-10-27(20)22(28)18-8-6-17(7-9-18)19-11-16(3)12-23-21(19)26-13-24-25-14-26/h4-9,11-15,20H,10H2,1-3H3.
What are the key properties of [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone?
[4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone has a molecular weight of 373.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-methyl-2-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]-(2-propan-2-yl-2,5-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 122572642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).