benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate

C17H21N3O2 — CID 170493464

IUPACbenzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
SMILESCCn1cc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-2-20-13-16(12-19-20)10-6-7-11-18-17(21)22-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,2,7,11,14H2,1H3,(H,18,21)
InChIKeyYEFFGLLPCCVXTH-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.23
Rot. Bonds7

About benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate

benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate (PubChem CID 170493464) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
PubChem CID170493464
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namebenzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
SMILESCCn1cc(C=CCCNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H21N3O2/c1-2-20-13-16(12-19-20)10-6-7-11-18-17(21)22-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,2,7,11,14H2,1H3,(H,18,21)
InChIKeyYEFFGLLPCCVXTH-UHFFFAOYSA-N
XLogP3.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
CID 170493420
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
(2S)-2-[4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]pyrazol-1-yl]propanoic acid
CID 169471962
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate (CID 170493464) is benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate is CCn1cc(C=CCCNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate?
The InChIKey is YEFFGLLPCCVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-20-13-16(12-19-20)10-6-7-11-18-17(21)22-14-15-8-4-3-5-9-15/h3-6,8-10,12-13H,2,7,11,14H2,1H3,(H,18,21).
What are the key properties of benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate?
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170493464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).