methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid

C10H17N3O3 — CID 66665211

IUPACmethyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid
SMILESCC(C)CN1N=C(CN(C)C(=O)O)CC1=O
InChIInChI=1S/C10H17N3O3/c1-7(2)5-13-9(14)4-8(11-13)6-12(3)10(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyQPWAWZPZRJPJFS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.84
Rot. Bonds4

About methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid

methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid (PubChem CID 66665211) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid
PubChem CID66665211
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Namemethyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid
SMILESCC(C)CN1N=C(CN(C)C(=O)O)CC1=O
InChIInChI=1S/C10H17N3O3/c1-7(2)5-13-9(14)4-8(11-13)6-12(3)10(15)16/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyQPWAWZPZRJPJFS-UHFFFAOYSA-N
XLogP0.84
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(cyclopropylmethyl)-5-oxo-4H-pyrazol-3-yl]methyl-methylcarbamic acid
CID 66665121
2-[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]acetic acid
CID 43145866
[1-(1-cyclopentylethyl)-5-oxo-4H-pyrazol-3-yl]methyl-methylcarbamic acid
CID 66665166
tert-butyl N-methyl-N-[[1-[(4-methylcyclohexyl)methyl]-5-oxo-4H-pyrazol-3-yl]methyl]carbamate
CID 66665437
1-[2-(dimethylamino)ethyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 62687669
6-(hydroxymethyl)-6-methyl-4-(2-methylpropyl)morpholin-3-one
CID 115067596
2-(2-hydroxyethyl)-5-propyl-4H-pyrazol-3-one
CID 43084683
N-methyl-1-(2-methylpropyl)-6-oxo-N-(1-thiophen-3-ylpropan-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 75508852
N-cyclopentyl-1-(2-methylpropyl)-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 86794824
2-(2-hydroxyethyl)-5-(methoxymethyl)-4H-pyrazol-3-one
CID 60653006
[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid
CID 145431017
2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 2770225

Frequently Asked Questions

What is the IUPAC name of methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid?
The IUPAC name of methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid (CID 66665211) is methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid?
The canonical SMILES for methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid is CC(C)CN1N=C(CN(C)C(=O)O)CC1=O.
What is the InChIKey of methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid?
The InChIKey is QPWAWZPZRJPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)5-13-9(14)4-8(11-13)6-12(3)10(15)16/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid?
methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid has a molecular weight of 227.26 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[1-(2-methylpropyl)-5-oxo-4H-pyrazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 66665211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).