benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate

C16H21N3O2 — CID 71858072

IUPACbenzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate
SMILESCC(C)Cn1cc(CNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C16H21N3O2/c1-13(2)10-19-11-15(9-18-19)8-17-16(20)21-12-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,20)
InChIKeyQEMJWHIPUKGFTF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.97
Rot. Bonds6

About benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate

benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate (PubChem CID 71858072) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate
PubChem CID71858072
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate
SMILESCC(C)Cn1cc(CNC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C16H21N3O2/c1-13(2)10-19-11-15(9-18-19)8-17-16(20)21-12-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,20)
InChIKeyQEMJWHIPUKGFTF-UHFFFAOYSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[(benzyloxy)carbonyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)acetic acid
CID 64146075
N-[[4-(ethoxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 37358108
benzyl N-[(2S)-1-(cyanomethylamino)-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
CID 57387295
4-Phenylbutyl 4-methylpyrazole-1-carboxylate
CID 118709007
3-Phenylpropyl 4-methylpyrazole-1-carboxylate
CID 118709012
5-Phenylpentyl 4-methylpyrazole-1-carboxylate
CID 118709018
(4-Phenylphenyl)methyl pyrazole-1-carboxylate
CID 118709029
(4-Phenylphenyl)methyl 4-methylpyrazole-1-carboxylate
CID 118709030
(4-Methylphenyl)methyl pyrazole-1-carboxylate
CID 118709052
(4-Methylphenyl)methyl 4-methylpyrazole-1-carboxylate
CID 118709053
(4-Methylphenyl)methyl 4-cyanopyrazole-1-carboxylate
CID 118709054
Benzyl ((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)carbamate
CID 91629688

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate (CID 71858072) is benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate is CC(C)Cn1cc(CNC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate?
The InChIKey is QEMJWHIPUKGFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(2)10-19-11-15(9-18-19)8-17-16(20)21-12-14-6-4-3-5-7-14/h3-7,9,11,13H,8,10,12H2,1-2H3,(H,17,20).
What are the key properties of benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate?
benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 71858072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).