N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C11H16ClN3O — CID 102810780

IUPACN-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC/C=C/CCl
InChIInChI=1S/C11H16ClN3O/c1-3-10-9(8-15(2)14-10)11(16)13-7-5-4-6-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)/b5-4+
InChIKeyHKSVBPWAPAUWAU-SNAWJCMRSA-N
MW241.72 g/mol
LogP1.51
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102810780) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102810780
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NC/C=C/CCl
InChIInChI=1S/C11H16ClN3O/c1-3-10-9(8-15(2)14-10)11(16)13-7-5-4-6-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)/b5-4+
InChIKeyHKSVBPWAPAUWAU-SNAWJCMRSA-N
XLogP1.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104670858
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811310
3-ethyl-N-(6-hydroxyhexyl)-1-methylpyrazole-4-carboxamide
CID 103919211
(2S)-3-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833163
3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636
3-ethyl-N-(2-hydroxy-3-methylbutyl)-1-methylpyrazole-4-carboxamide
CID 103894225
N-(3,3-difluoro-2-hydroxypropyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 103894223
4-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-methylbutanoic acid
CID 102810267
N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810942
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]ethoxy]acetic acid
CID 102810256

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102810780) is N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is HKSVBPWAPAUWAU-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-3-10-9(8-15(2)14-10)11(16)13-7-5-4-6-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,16)/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 241.72 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102810780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).