ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate

C20H27BrN2O2 — CID 67754268

IUPACethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)C)n[nH]c1CCCCCc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O2/c1-4-25-20(24)18-17(22-23-19(18)14(2)3)9-7-5-6-8-15-10-12-16(21)13-11-15/h10-14H,4-9H2,1-3H3,(H,22,23)
InChIKeyBHFAGJGCRHFCLG-UHFFFAOYSA-N
MW407.35 g/mol
LogP5.43
Rot. Bonds9

About ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate

ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 67754268) has the molecular formula C20H27BrN2O2 and a molecular weight of 407.35 g/mol. Its IUPAC name is ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID67754268
Molecular FormulaC20H27BrN2O2
Molecular Weight407.35 g/mol
Exact Mass406.13
IUPAC Nameethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(C)C)n[nH]c1CCCCCc1ccc(Br)cc1
InChIInChI=1S/C20H27BrN2O2/c1-4-25-20(24)18-17(22-23-19(18)14(2)3)9-7-5-6-8-15-10-12-16(21)13-11-15/h10-14H,4-9H2,1-3H3,(H,22,23)
InChIKeyBHFAGJGCRHFCLG-UHFFFAOYSA-N
XLogP5.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate (CID 67754268) is ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(C)C)n[nH]c1CCCCCc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is BHFAGJGCRHFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2/c1-4-25-20(24)18-17(22-23-19(18)14(2)3)9-7-5-6-8-15-10-12-16(21)13-11-15/h10-14H,4-9H2,1-3H3,(H,22,23).
What are the key properties of ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate?
ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 407.35 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(4-bromophenyl)pentyl]-3-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 67754268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).