1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane

C24H41N3 — CID 176949436

IUPAC1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane
SMILESC=C/C(=C\C(=C)C1CCC(c2cc(N)n(C(C)(C)C)n2)C1)C(C)(C)C.CC
InChIInChI=1S/C22H35N3.C2H6/c1-9-18(21(3,4)5)12-15(2)16-10-11-17(13-16)19-14-20(23)25(24-19)22(6,7)8;1-2/h9,12,14,16-17H,1-2,10-11,13,23H2,3-8H3;1-2H3/b18-12+;
InChIKeyFINNGTCAFSDUEY-XMMWENQYSA-N
MW371.61 g/mol
LogP6.84
Rot. Bonds4

About 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane

1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane (PubChem CID 176949436) has the molecular formula C24H41N3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane
PubChem CID176949436
Molecular FormulaC24H41N3
Molecular Weight371.61 g/mol
Exact Mass371.33
IUPAC Name1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane
SMILESC=C/C(=C\C(=C)C1CCC(c2cc(N)n(C(C)(C)C)n2)C1)C(C)(C)C.CC
InChIInChI=1S/C22H35N3.C2H6/c1-9-18(21(3,4)5)12-15(2)16-10-11-17(13-16)19-14-20(23)25(24-19)22(6,7)8;1-2/h9,12,14,16-17H,1-2,10-11,13,23H2,3-8H3;1-2H3/b18-12+;
InChIKeyFINNGTCAFSDUEY-XMMWENQYSA-N
XLogP6.84
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane?
The IUPAC name of 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane (CID 176949436) is 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane.
What is the SMILES notation for 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane?
The canonical SMILES for 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane is C=C/C(=C\C(=C)C1CCC(c2cc(N)n(C(C)(C)C)n2)C1)C(C)(C)C.CC.
What is the InChIKey of 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane?
The InChIKey is FINNGTCAFSDUEY-XMMWENQYSA-N. The full InChI is InChI=1S/C22H35N3.C2H6/c1-9-18(21(3,4)5)12-15(2)16-10-11-17(13-16)19-14-20(23)25(24-19)22(6,7)8;1-2/h9,12,14,16-17H,1-2,10-11,13,23H2,3-8H3;1-2H3/b18-12+;.
What are the key properties of 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane?
1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane has a molecular weight of 371.61 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[(3E)-4-tert-butylhexa-1,3,5-trien-2-yl]cyclopentyl]pyrazol-5-amine;ethane is sourced from PubChem (CID 176949436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).