octyl 4-amino-1-methylpyrazole-5-carboxylate

C13H23N3O2 — CID 65357273

IUPACoctyl 4-amino-1-methylpyrazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)cnn1C
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-18-13(17)12-11(14)10-15-16(12)2/h10H,3-9,14H2,1-2H3
InChIKeyBGFBCKZOAYUUNO-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.52
Rot. Bonds8

About octyl 4-amino-1-methylpyrazole-5-carboxylate

octyl 4-amino-1-methylpyrazole-5-carboxylate (PubChem CID 65357273) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is octyl 4-amino-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameoctyl 4-amino-1-methylpyrazole-5-carboxylate
PubChem CID65357273
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameoctyl 4-amino-1-methylpyrazole-5-carboxylate
SMILESCCCCCCCCOC(=O)c1c(N)cnn1C
InChIInChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-18-13(17)12-11(14)10-15-16(12)2/h10H,3-9,14H2,1-2H3
InChIKeyBGFBCKZOAYUUNO-UHFFFAOYSA-N
XLogP2.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357465
4-amino-1-methyl-N-octan-2-ylpyrazole-5-carboxamide
CID 65359456
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dioctyl pyridine-3,5-dicarboxylate
CID 102176297
decyl 3,5-diaminobenzoate
CID 22501528
tetradecyl 4-aminobenzoate
CID 66970570
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737

Frequently Asked Questions

What is the IUPAC name of octyl 4-amino-1-methylpyrazole-5-carboxylate?
The IUPAC name of octyl 4-amino-1-methylpyrazole-5-carboxylate (CID 65357273) is octyl 4-amino-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for octyl 4-amino-1-methylpyrazole-5-carboxylate?
The canonical SMILES for octyl 4-amino-1-methylpyrazole-5-carboxylate is CCCCCCCCOC(=O)c1c(N)cnn1C.
What is the InChIKey of octyl 4-amino-1-methylpyrazole-5-carboxylate?
The InChIKey is BGFBCKZOAYUUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-3-4-5-6-7-8-9-18-13(17)12-11(14)10-15-16(12)2/h10H,3-9,14H2,1-2H3.
What are the key properties of octyl 4-amino-1-methylpyrazole-5-carboxylate?
octyl 4-amino-1-methylpyrazole-5-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-amino-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 65357273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).