benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate

C16H21N3O2 — CID 110717257

IUPACbenzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
SMILESCc1nn(C)c(C)c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12-15(13(2)19(3)18-12)9-10-17-16(20)21-11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyPMDFXWLXYDVADH-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.51
Rot. Bonds5

About benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate

benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate (PubChem CID 110717257) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
PubChem CID110717257
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
SMILESCc1nn(C)c(C)c1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12-15(13(2)19(3)18-12)9-10-17-16(20)21-11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20)
InChIKeyPMDFXWLXYDVADH-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-1,5-dimethylpyrazol-3-yl]ethyl]carbamate
CID 59008409
ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
CID 165430985
4-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110717254
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476
2-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768025
3-amino-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 110460217
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
1-[(3-methoxyphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 38234356
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(1-methylbenzimidazol-5-yl)ethyl]carbamate
CID 110791642

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate (CID 110717257) is benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate is Cc1nn(C)c(C)c1CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate?
The InChIKey is PMDFXWLXYDVADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-15(13(2)19(3)18-12)9-10-17-16(20)21-11-14-7-5-4-6-8-14/h4-8H,9-11H2,1-3H3,(H,17,20).
What are the key properties of benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate?
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 110717257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).