4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid

C12H19N3O6 — CID 170831798

IUPAC4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(17)6-4-14-15-8(6)10(18)19/h4,7,9,16-17H,5H2,1-3H3,(H,13,20)(H,14,15)(H,18,19)
InChIKeyRYNGHOSLEFABTK-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.03
Rot. Bonds5

About 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid

4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 170831798) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
PubChem CID170831798
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(17)6-4-14-15-8(6)10(18)19/h4,7,9,16-17H,5H2,1-3H3,(H,13,20)(H,14,15)(H,18,19)
InChIKeyRYNGHOSLEFABTK-UHFFFAOYSA-N
XLogP0.03
TPSA144.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833493
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[2,3-dihydroxy-3-(1H-indazol-5-yl)propyl]carbamate
CID 170832269
tert-butyl N-[3-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 170831800
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170832275
tert-butyl N-[3-(4-amino-2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832134

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid (CID 170831798) is 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is RYNGHOSLEFABTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)13-5-7(16)9(17)6-4-14-15-8(6)10(18)19/h4,7,9,16-17H,5H2,1-3H3,(H,13,20)(H,14,15)(H,18,19).
What are the key properties of 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid?
4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 170831798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).