cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

C17H17N3O3 — CID 96523818

IUPACcis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1
InChIInChI=1S/C17H17N3O3/c1-20-11-13(10-19-20)15-8-16(15)17(21)23-7-6-22-14-4-2-12(9-18)3-5-14/h2-5,10-11,15-16H,6-8H2,1H3/t15-,16-/m1/s1
InChIKeyJCPRBMHGKMZSKE-HZPDHXFCSA-N
MW311.34 g/mol
LogP2.02
Rot. Bonds6

About cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate

cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 96523818) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
PubChem CID96523818
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namecis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate
SMILESCn1cc([C@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1
InChIInChI=1S/C17H17N3O3/c1-20-11-13(10-19-20)15-8-16(15)17(21)23-7-6-22-14-4-2-12(9-18)3-5-14/h2-5,10-11,15-16H,6-8H2,1H3/t15-,16-/m1/s1
InChIKeyJCPRBMHGKMZSKE-HZPDHXFCSA-N
XLogP2.02
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate (CID 96523818) is cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is Cn1cc([C@H]2C[C@H]2C(=O)OCCOc2ccc(C#N)cc2)cn1.
What is the InChIKey of cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is JCPRBMHGKMZSKE-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20-11-13(10-19-20)15-8-16(15)17(21)23-7-6-22-14-4-2-12(9-18)3-5-14/h2-5,10-11,15-16H,6-8H2,1H3/t15-,16-/m1/s1.
What are the key properties of cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate?
cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-2-(4-cyanophenoxy)ethyl (1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 96523818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).