benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate

C24H29N3O3 — CID 68942927

IUPACbenzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate
SMILESCc1cc(CCNC(=O)OCc2ccccc2)ccc1Cc1c(C(C)C)[nH][nH]c1=O
InChIInChI=1S/C24H29N3O3/c1-16(2)22-21(23(28)27-26-22)14-20-10-9-18(13-17(20)3)11-12-25-24(29)30-15-19-7-5-4-6-8-19/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyPSWYASUYDCLEON-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.19
Rot. Bonds8

About benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate

benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate (PubChem CID 68942927) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate
PubChem CID68942927
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namebenzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate
SMILESCc1cc(CCNC(=O)OCc2ccccc2)ccc1Cc1c(C(C)C)[nH][nH]c1=O
InChIInChI=1S/C24H29N3O3/c1-16(2)22-21(23(28)27-26-22)14-20-10-9-18(13-17(20)3)11-12-25-24(29)30-15-19-7-5-4-6-8-19/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyPSWYASUYDCLEON-UHFFFAOYSA-N
XLogP4.19
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate (CID 68942927) is benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate is Cc1cc(CCNC(=O)OCc2ccccc2)ccc1Cc1c(C(C)C)[nH][nH]c1=O.
What is the InChIKey of benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate?
The InChIKey is PSWYASUYDCLEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16(2)22-21(23(28)27-26-22)14-20-10-9-18(13-17(20)3)11-12-25-24(29)30-15-19-7-5-4-6-8-19/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,25,29)(H2,26,27,28).
What are the key properties of benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate?
benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 68942927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).