12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine

C21H35N5 — CID 174955157

IUPAC12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine
SMILESNCCCCC(N)CCCC(N)CCCc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C21H35N5/c22-15-4-3-9-18(23)11-6-12-19(24)10-5-8-17-7-1-2-13-20(17)21-14-16-25-26-21/h1-2,7,13-14,16,18-19H,3-6,8-12,15,22-24H2,(H,25,26)
InChIKeyFQRRDMUFHYVWRL-UHFFFAOYSA-N
MW357.55 g/mol
LogP3.35
Rot. Bonds13

About 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine

12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine (PubChem CID 174955157) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine.

Molecular Properties

Compound Name12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine
PubChem CID174955157
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine
SMILESNCCCCC(N)CCCC(N)CCCc1ccccc1-c1ccn[nH]1
InChIInChI=1S/C21H35N5/c22-15-4-3-9-18(23)11-6-12-19(24)10-5-8-17-7-1-2-13-20(17)21-14-16-25-26-21/h1-2,7,13-14,16,18-19H,3-6,8-12,15,22-24H2,(H,25,26)
InChIKeyFQRRDMUFHYVWRL-UHFFFAOYSA-N
XLogP3.35
TPSA106.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine?
The IUPAC name of 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine (CID 174955157) is 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine.
What is the SMILES notation for 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine?
The canonical SMILES for 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine is NCCCCC(N)CCCC(N)CCCc1ccccc1-c1ccn[nH]1.
What is the InChIKey of 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine?
The InChIKey is FQRRDMUFHYVWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c22-15-4-3-9-18(23)11-6-12-19(24)10-5-8-17-7-1-2-13-20(17)21-14-16-25-26-21/h1-2,7,13-14,16,18-19H,3-6,8-12,15,22-24H2,(H,25,26).
What are the key properties of 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine?
12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine has a molecular weight of 357.55 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(1H-pyrazol-5-yl)phenyl]dodecane-1,5,9-triamine is sourced from PubChem (CID 174955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).