benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate

C21H20ClN3O2 — CID 169472951

IUPACbenzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClN3O2/c1-16-19(20(22)25(24-16)18-11-6-3-7-12-18)13-8-14-23-21(26)27-15-17-9-4-2-5-10-17/h2-13H,14-15H2,1H3,(H,23,26)
InChIKeyHPSZADRRAXAEGQ-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.77
Rot. Bonds6

About benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate

benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate (PubChem CID 169472951) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate
PubChem CID169472951
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Namebenzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=CCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H20ClN3O2/c1-16-19(20(22)25(24-16)18-11-6-3-7-12-18)13-8-14-23-21(26)27-15-17-9-4-2-5-10-17/h2-13H,14-15H2,1H3,(H,23,26)
InChIKeyHPSZADRRAXAEGQ-UHFFFAOYSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
CID 169472972
benzyl N-[3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472847
benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169472638
benzyl N-[3-[1-(3-chlorophenyl)pyrazol-4-yl]prop-2-enyl]carbamate
CID 169472960
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169472695
benzyl N-[3-(5-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 169471077
benzyl N-[3-(4-amino-3-chloro-5-methylphenyl)prop-2-enyl]carbamate
CID 169471613
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate (CID 169472951) is benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate is Cc1nn(-c2ccccc2)c(Cl)c1C=CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate?
The InChIKey is HPSZADRRAXAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-16-19(20(22)25(24-16)18-11-6-3-7-12-18)13-8-14-23-21(26)27-15-17-9-4-2-5-10-17/h2-13H,14-15H2,1H3,(H,23,26).
What are the key properties of benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate?
benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate has a molecular weight of 381.86 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).