4-tridecoxy-1H-pyrazole

C16H30N2O — CID 21398091

IUPAC4-tridecoxy-1H-pyrazole
SMILESCCCCCCCCCCCCCOc1cn[nH]c1
InChIInChI=1S/C16H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-16-14-17-18-15-16/h14-15H,2-13H2,1H3,(H,17,18)
InChIKeySXVMWCMGNXXPKX-UHFFFAOYSA-N
MW266.43 g/mol
LogP5.10
Rot. Bonds13

About 4-tridecoxy-1H-pyrazole

4-tridecoxy-1H-pyrazole (PubChem CID 21398091) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 4-tridecoxy-1H-pyrazole.

Molecular Properties

Compound Name4-tridecoxy-1H-pyrazole
PubChem CID21398091
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name4-tridecoxy-1H-pyrazole
SMILESCCCCCCCCCCCCCOc1cn[nH]c1
InChIInChI=1S/C16H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-16-14-17-18-15-16/h14-15H,2-13H2,1H3,(H,17,18)
InChIKeySXVMWCMGNXXPKX-UHFFFAOYSA-N
XLogP5.10
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
1,4-dipentoxybenzene
CID 18314717
3-octadecoxypyridine
CID 175800212
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
pentoxybenzene;undecane
CID 174778179
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-octoxypyridin-2-amine
CID 43126983
2-fluoro-5-hexoxypyridine
CID 115371648
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
5-heptoxy-1H-1,2,4-triazole
CID 67915767

Frequently Asked Questions

What is the IUPAC name of 4-tridecoxy-1H-pyrazole?
The IUPAC name of 4-tridecoxy-1H-pyrazole (CID 21398091) is 4-tridecoxy-1H-pyrazole.
What is the SMILES notation for 4-tridecoxy-1H-pyrazole?
The canonical SMILES for 4-tridecoxy-1H-pyrazole is CCCCCCCCCCCCCOc1cn[nH]c1.
What is the InChIKey of 4-tridecoxy-1H-pyrazole?
The InChIKey is SXVMWCMGNXXPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-16-14-17-18-15-16/h14-15H,2-13H2,1H3,(H,17,18).
What are the key properties of 4-tridecoxy-1H-pyrazole?
4-tridecoxy-1H-pyrazole has a molecular weight of 266.43 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecoxy-1H-pyrazole is sourced from PubChem (CID 21398091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).