N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine

C13H22N4 — CID 141388693

IUPACN-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NC2C=CCN2C(C)(C)C)cn1
InChIInChI=1S/C13H22N4/c1-5-16-10-11(9-14-16)15-12-7-6-8-17(12)13(2,3)4/h6-7,9-10,12,15H,5,8H2,1-4H3
InChIKeyCBSGEULNWDTDHV-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.31
Rot. Bonds3

About N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine

N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine (PubChem CID 141388693) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine.

Molecular Properties

Compound NameN-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine
PubChem CID141388693
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC NameN-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine
SMILESCCn1cc(NC2C=CCN2C(C)(C)C)cn1
InChIInChI=1S/C13H22N4/c1-5-16-10-11(9-14-16)15-12-7-6-8-17(12)13(2,3)4/h6-7,9-10,12,15H,5,8H2,1-4H3
InChIKeyCBSGEULNWDTDHV-UHFFFAOYSA-N
XLogP2.31
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine?
The IUPAC name of N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine (CID 141388693) is N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine.
What is the SMILES notation for N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine?
The canonical SMILES for N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine is CCn1cc(NC2C=CCN2C(C)(C)C)cn1.
What is the InChIKey of N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine?
The InChIKey is CBSGEULNWDTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-5-16-10-11(9-14-16)15-12-7-6-8-17(12)13(2,3)4/h6-7,9-10,12,15H,5,8H2,1-4H3.
What are the key properties of N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine?
N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine has a molecular weight of 234.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-2,5-dihydropyrrol-2-yl)-1-ethylpyrazol-4-amine is sourced from PubChem (CID 141388693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).