ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate

C9H16N2O2 — CID 163607107

IUPACethyl 4-(3,4-dihydropyrazol-2-yl)butanoate
SMILESCCOC(=O)CCCN1CCC=N1
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h6H,2-5,7-8H2,1H3
InChIKeyHCSNGCKCCZLXII-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.02
Rot. Bonds5

About ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate

ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate (PubChem CID 163607107) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dihydropyrazol-2-yl)butanoate
PubChem CID163607107
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl 4-(3,4-dihydropyrazol-2-yl)butanoate
SMILESCCOC(=O)CCCN1CCC=N1
InChIInChI=1S/C9H16N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h6H,2-5,7-8H2,1H3
InChIKeyHCSNGCKCCZLXII-UHFFFAOYSA-N
XLogP1.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[cyano-[(E)-octylideneamino]amino]butanoate
CID 139230561
ethyl 4-[[(E)-4-acetyloxybutylideneamino]-cyanoamino]butanoate
CID 139230563
Ethyl 2-propyl-3,4-dihydropyrazole-5-carboxylate
CID 123425564
Ethyl 2-methyl-3,4-dihydropyrazole-5-carboxylate
CID 140972568

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate?
The IUPAC name of ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate (CID 163607107) is ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate?
The canonical SMILES for ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate is CCOC(=O)CCCN1CCC=N1.
What is the InChIKey of ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate?
The InChIKey is HCSNGCKCCZLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h6H,2-5,7-8H2,1H3.
What are the key properties of ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate?
ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate has a molecular weight of 184.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dihydropyrazol-2-yl)butanoate is sourced from PubChem (CID 163607107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).