3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol

C18H26N4O — CID 117210688

IUPAC3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol
SMILESNCCCNc1cnn(-c2cccc(O)c2)c1C1CCCCC1
InChIInChI=1S/C18H26N4O/c19-10-5-11-20-17-13-21-22(15-8-4-9-16(23)12-15)18(17)14-6-2-1-3-7-14/h4,8-9,12-14,20,23H,1-3,5-7,10-11,19H2
InChIKeyBAIJZGWBUPHTJX-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.39
Rot. Bonds6

About 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol

3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol (PubChem CID 117210688) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol
PubChem CID117210688
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol
SMILESNCCCNc1cnn(-c2cccc(O)c2)c1C1CCCCC1
InChIInChI=1S/C18H26N4O/c19-10-5-11-20-17-13-21-22(15-8-4-9-16(23)12-15)18(17)14-6-2-1-3-7-14/h4,8-9,12-14,20,23H,1-3,5-7,10-11,19H2
InChIKeyBAIJZGWBUPHTJX-UHFFFAOYSA-N
XLogP3.39
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol?
The IUPAC name of 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol (CID 117210688) is 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol.
What is the SMILES notation for 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol?
The canonical SMILES for 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol is NCCCNc1cnn(-c2cccc(O)c2)c1C1CCCCC1.
What is the InChIKey of 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol?
The InChIKey is BAIJZGWBUPHTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O/c19-10-5-11-20-17-13-21-22(15-8-4-9-16(23)12-15)18(17)14-6-2-1-3-7-14/h4,8-9,12-14,20,23H,1-3,5-7,10-11,19H2.
What are the key properties of 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol?
3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol has a molecular weight of 314.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)-5-cyclohexylpyrazol-1-yl]phenol is sourced from PubChem (CID 117210688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).