hexyl pyrazole-1-carboxylate

C10H16N2O2 — CID 134846736

IUPAChexyl pyrazole-1-carboxylate
SMILESCCCCCCOC(=O)n1cccn1
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-9-14-10(13)12-8-6-7-11-12/h6-8H,2-5,9H2,1H3
InChIKeyBIBTXCXNQQKMER-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.45
Rot. Bonds5

About hexyl pyrazole-1-carboxylate

hexyl pyrazole-1-carboxylate (PubChem CID 134846736) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is hexyl pyrazole-1-carboxylate.

Molecular Properties

Compound Namehexyl pyrazole-1-carboxylate
PubChem CID134846736
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namehexyl pyrazole-1-carboxylate
SMILESCCCCCCOC(=O)n1cccn1
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-9-14-10(13)12-8-6-7-11-12/h6-8H,2-5,9H2,1H3
InChIKeyBIBTXCXNQQKMER-UHFFFAOYSA-N
XLogP2.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditridecyl oxalate
CID 18377796
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
nonadecyl acetate;pyridine
CID 70392562
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
heptyl pyridine-3-carboxylate
CID 531638
octyl 3-bromo-2-oxopropanoate
CID 134208644

Frequently Asked Questions

What is the IUPAC name of hexyl pyrazole-1-carboxylate?
The IUPAC name of hexyl pyrazole-1-carboxylate (CID 134846736) is hexyl pyrazole-1-carboxylate.
What is the SMILES notation for hexyl pyrazole-1-carboxylate?
The canonical SMILES for hexyl pyrazole-1-carboxylate is CCCCCCOC(=O)n1cccn1.
What is the InChIKey of hexyl pyrazole-1-carboxylate?
The InChIKey is BIBTXCXNQQKMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-3-4-5-9-14-10(13)12-8-6-7-11-12/h6-8H,2-5,9H2,1H3.
What are the key properties of hexyl pyrazole-1-carboxylate?
hexyl pyrazole-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl pyrazole-1-carboxylate is sourced from PubChem (CID 134846736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).