methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate

C19H26N4O3 — CID 126785140

IUPACmethyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cc(CCc2ccccc2C)[nH]n1)C(C)C
InChIInChI=1S/C19H26N4O3/c1-12(2)17(21-19(25)26-4)18(24)20-16-11-15(22-23-16)10-9-14-8-6-5-7-13(14)3/h5-8,11-12,17H,9-10H2,1-4H3,(H,21,25)(H2,20,22,23,24)/t17-/m0/s1
InChIKeyJUILAFODDUGUBE-KRWDZBQOSA-N
MW358.44 g/mol
LogP2.82
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 126785140) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID126785140
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Namemethyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cc(CCc2ccccc2C)[nH]n1)C(C)C
InChIInChI=1S/C19H26N4O3/c1-12(2)17(21-19(25)26-4)18(24)20-16-11-15(22-23-16)10-9-14-8-6-5-7-13(14)3/h5-8,11-12,17H,9-10H2,1-4H3,(H,21,25)(H2,20,22,23,24)/t17-/m0/s1
InChIKeyJUILAFODDUGUBE-KRWDZBQOSA-N
XLogP2.82
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylacetamide
CID 5330943
(2R)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 5330957
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 5330958
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11189948
CID 5330959
CID 5330959
CID 5330960
CID 5330960
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 11382210
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-[(prop-2-enoylamino)methyl]phenyl]phenyl]propanamide
CID 155168084
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(prop-2-enoylamino)methyl]phenyl]propanamide
CID 155168098
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11385151
(3-ethyloxetan-3-yl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11408098
(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-[(5-phenyl-1H-pyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11775397

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate (CID 126785140) is methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cc(CCc2ccccc2C)[nH]n1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is JUILAFODDUGUBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12(2)17(21-19(25)26-4)18(24)20-16-11-15(22-23-16)10-9-14-8-6-5-7-13(14)3/h5-8,11-12,17H,9-10H2,1-4H3,(H,21,25)(H2,20,22,23,24)/t17-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 358.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[[5-[2-(2-methylphenyl)ethyl]-1H-pyrazol-3-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126785140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).