prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate

C13H13Cl2N3O2 — CID 121405312

IUPACprop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate
SMILESC=CCOC(=O)NC1CNN=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-5-20-13(19)17-11-7-16-18-12(11)8-3-4-9(14)10(15)6-8/h2-4,6,11,16H,1,5,7H2,(H,17,19)
InChIKeyNIMTUMAMRXVLTF-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.58
Rot. Bonds4

About prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate

prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate (PubChem CID 121405312) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate
PubChem CID121405312
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Nameprop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate
SMILESC=CCOC(=O)NC1CNN=C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O2/c1-2-5-20-13(19)17-11-7-16-18-12(11)8-3-4-9(14)10(15)6-8/h2-4,6,11,16H,1,5,7H2,(H,17,19)
InChIKeyNIMTUMAMRXVLTF-UHFFFAOYSA-N
XLogP2.58
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate?
The IUPAC name of prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate (CID 121405312) is prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate is C=CCOC(=O)NC1CNN=C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate?
The InChIKey is NIMTUMAMRXVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-2-5-20-13(19)17-11-7-16-18-12(11)8-3-4-9(14)10(15)6-8/h2-4,6,11,16H,1,5,7H2,(H,17,19).
What are the key properties of prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate?
prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate has a molecular weight of 314.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 121405312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).