3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate

C17H18ClN3O2 — CID 166192151

IUPAC3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate
SMILESO=C(CCn1ccc2cc(Cl)ccc21)OCCCc1cn[nH]c1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-4-16-14(10-15)5-7-21(16)8-6-17(22)23-9-1-2-13-11-19-20-12-13/h3-5,7,10-12H,1-2,6,8-9H2,(H,19,20)
InChIKeyCSNBNQTZRQPNRG-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.58
Rot. Bonds7

About 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate

3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate (PubChem CID 166192151) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate
PubChem CID166192151
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate
SMILESO=C(CCn1ccc2cc(Cl)ccc21)OCCCc1cn[nH]c1
InChIInChI=1S/C17H18ClN3O2/c18-15-3-4-16-14(10-15)5-7-21(16)8-6-17(22)23-9-1-2-13-11-19-20-12-13/h3-5,7,10-12H,1-2,6,8-9H2,(H,19,20)
InChIKeyCSNBNQTZRQPNRG-UHFFFAOYSA-N
XLogP3.58
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate?
The IUPAC name of 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate (CID 166192151) is 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate?
The canonical SMILES for 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate is O=C(CCn1ccc2cc(Cl)ccc21)OCCCc1cn[nH]c1.
What is the InChIKey of 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate?
The InChIKey is CSNBNQTZRQPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-3-4-16-14(10-15)5-7-21(16)8-6-17(22)23-9-1-2-13-11-19-20-12-13/h3-5,7,10-12H,1-2,6,8-9H2,(H,19,20).
What are the key properties of 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate?
3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate has a molecular weight of 331.80 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)propyl 3-(5-chloroindol-1-yl)propanoate is sourced from PubChem (CID 166192151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).