2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride

C18H26Cl2N4O — CID 119881275

IUPAC2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)Cc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-12-18(13(2)21(3)20-12)16-5-4-10-22(16)17(23)11-14-6-8-15(19)9-7-14;;/h6-9,16H,4-5,10-11,19H2,1-3H3;2*1H
InChIKeyQREZRVSCMMYDPY-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.37
Rot. Bonds3

About 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 119881275) has the molecular formula C18H26Cl2N4O and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID119881275
Molecular FormulaC18H26Cl2N4O
Molecular Weight385.34 g/mol
Exact Mass384.15
IUPAC Name2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1C1CCCN1C(=O)Cc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C18H24N4O.2ClH/c1-12-18(13(2)21(3)20-12)16-5-4-10-22(16)17(23)11-14-6-8-15(19)9-7-14;;/h6-9,16H,4-5,10-11,19H2,1-3H3;2*1H
InChIKeyQREZRVSCMMYDPY-UHFFFAOYSA-N
XLogP3.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride (CID 119881275) is 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride is Cc1nn(C)c(C)c1C1CCCN1C(=O)Cc1ccc(N)cc1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is QREZRVSCMMYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2ClH/c1-12-18(13(2)21(3)20-12)16-5-4-10-22(16)17(23)11-14-6-8-15(19)9-7-14;;/h6-9,16H,4-5,10-11,19H2,1-3H3;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 385.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119881275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).