methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate

C15H22N2O3 — CID 177070463

IUPACmethyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate
SMILESCC#CCCn1nc(C)c(OCCCC)c1C(=O)OC
InChIInChI=1S/C15H22N2O3/c1-5-7-9-10-17-13(15(18)19-4)14(12(3)16-17)20-11-8-6-2/h6,8-11H2,1-4H3
InChIKeyBDNSZYUOSSKMTM-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.57
Rot. Bonds7

About methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate

methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate (PubChem CID 177070463) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate
PubChem CID177070463
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate
SMILESCC#CCCn1nc(C)c(OCCCC)c1C(=O)OC
InChIInChI=1S/C15H22N2O3/c1-5-7-9-10-17-13(15(18)19-4)14(12(3)16-17)20-11-8-6-2/h6,8-11H2,1-4H3
InChIKeyBDNSZYUOSSKMTM-UHFFFAOYSA-N
XLogP2.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate (CID 177070463) is methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate is CC#CCCn1nc(C)c(OCCCC)c1C(=O)OC.
What is the InChIKey of methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate?
The InChIKey is BDNSZYUOSSKMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-7-9-10-17-13(15(18)19-4)14(12(3)16-17)20-11-8-6-2/h6,8-11H2,1-4H3.
What are the key properties of methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate?
methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-3-methyl-1-pent-3-ynylpyrazole-5-carboxylate is sourced from PubChem (CID 177070463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).