N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide

C8H10ClN3O — CID 81430640

IUPACN-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1cn[nH]c1
InChIInChI=1S/C8H10ClN3O/c9-3-1-2-4-10-8(13)7-5-11-12-6-7/h1-2,5-6H,3-4H2,(H,10,13)(H,11,12)/b2-1+
InChIKeyJNOSLTNFICOFKR-OWOJBTEDSA-N
MW199.64 g/mol
LogP0.93
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide (PubChem CID 81430640) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
PubChem CID81430640
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NC/C=C/CCl)c1cn[nH]c1
InChIInChI=1S/C8H10ClN3O/c9-3-1-2-4-10-8(13)7-5-11-12-6-7/h1-2,5-6H,3-4H2,(H,10,13)(H,11,12)/b2-1+
InChIKeyJNOSLTNFICOFKR-OWOJBTEDSA-N
XLogP0.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide (CID 81430640) is N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide is O=C(NC/C=C/CCl)c1cn[nH]c1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide?
The InChIKey is JNOSLTNFICOFKR-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10ClN3O/c9-3-1-2-4-10-8(13)7-5-11-12-6-7/h1-2,5-6H,3-4H2,(H,10,13)(H,11,12)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide has a molecular weight of 199.64 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 81430640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).