1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C23H29N7O2 — CID 78905394

IUPAC1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C23H29N7O2/c1-16(2)19-6-5-7-20(13-19)30-17(3)12-21(18(30)4)23(32)28-10-8-27(9-11-28)22(31)14-29-15-24-25-26-29/h5-7,12-13,15-16H,8-11,14H2,1-4H3
InChIKeyOWFRFKZFECKPMX-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.19
Rot. Bonds5

About 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 78905394) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID78905394
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCc1cc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c(C)n1-c1cccc(C(C)C)c1
InChIInChI=1S/C23H29N7O2/c1-16(2)19-6-5-7-20(13-19)30-17(3)12-21(18(30)4)23(32)28-10-8-27(9-11-28)22(31)14-29-15-24-25-26-29/h5-7,12-13,15-16H,8-11,14H2,1-4H3
InChIKeyOWFRFKZFECKPMX-UHFFFAOYSA-N
XLogP2.19
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 78905394) is 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is Cc1cc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)c(C)n1-c1cccc(C(C)C)c1.
What is the InChIKey of 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is OWFRFKZFECKPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-16(2)19-6-5-7-20(13-19)30-17(3)12-21(18(30)4)23(32)28-10-8-27(9-11-28)22(31)14-29-15-24-25-26-29/h5-7,12-13,15-16H,8-11,14H2,1-4H3.
What are the key properties of 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 435.53 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-dimethyl-1-(3-propan-2-ylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 78905394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).