benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate

C22H23N3O2 — CID 169472561

IUPACbenzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
SMILESCc1cc(C)n(-c2cccc(C=CCNC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O2/c1-17-14-18(2)25(24-17)21-12-6-10-19(15-21)11-7-13-23-22(26)27-16-20-8-4-3-5-9-20/h3-12,14-15H,13,16H2,1-2H3,(H,23,26)
InChIKeyXVGDEUCTMBIMRW-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.43
Rot. Bonds6

About benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate

benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate (PubChem CID 169472561) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
PubChem CID169472561
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Namebenzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
SMILESCc1cc(C)n(-c2cccc(C=CCNC(=O)OCc3ccccc3)c2)n1
InChIInChI=1S/C22H23N3O2/c1-17-14-18(2)25(24-17)21-12-6-10-19(15-21)11-7-13-23-22(26)27-16-20-8-4-3-5-9-20/h3-12,14-15H,13,16H2,1-2H3,(H,23,26)
InChIKeyXVGDEUCTMBIMRW-UHFFFAOYSA-N
XLogP4.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
CID 170463492
benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
CID 169472972
benzyl N-[3-(1-methylindazol-6-yl)prop-2-enyl]carbamate
CID 169471789
benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate
CID 169472951
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enyl]carbamate
CID 169472409
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472847
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate (CID 169472561) is benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate is Cc1cc(C)n(-c2cccc(C=CCNC(=O)OCc3ccccc3)c2)n1.
What is the InChIKey of benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate?
The InChIKey is XVGDEUCTMBIMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-17-14-18(2)25(24-17)21-12-6-10-19(15-21)11-7-13-23-22(26)27-16-20-8-4-3-5-9-20/h3-12,14-15H,13,16H2,1-2H3,(H,23,26).
What are the key properties of benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate?
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate has a molecular weight of 361.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).