4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid

C13H18ClN3O6 — CID 170352503

IUPAC4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOC(=O)c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C13H18ClN3O6/c1-13(2,3)23-12(21)15-5-4-6-22-11(20)9-7(14)8(10(18)19)16-17-9/h4-6H2,1-3H3,(H,15,21)(H,16,17)(H,18,19)
InChIKeyZMFKGFBGIWWZQX-UHFFFAOYSA-N
MW347.76 g/mol
LogP1.83
Rot. Bonds6

About 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid

4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 170352503) has the molecular formula C13H18ClN3O6 and a molecular weight of 347.76 g/mol. Its IUPAC name is 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid
PubChem CID170352503
Molecular FormulaC13H18ClN3O6
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCCOC(=O)c1[nH]nc(C(=O)O)c1Cl
InChIInChI=1S/C13H18ClN3O6/c1-13(2,3)23-12(21)15-5-4-6-22-11(20)9-7(14)8(10(18)19)16-17-9/h4-6H2,1-3H3,(H,15,21)(H,16,17)(H,18,19)
InChIKeyZMFKGFBGIWWZQX-UHFFFAOYSA-N
XLogP1.83
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-(2,4,6-trichloropyrimidin-5-yl)oxypropyl]carbamate
CID 176915180
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl 3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 176549664
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[3-[(2-chloro-5,6-dimethylpyrimidin-4-yl)amino]propyl]carbamate
CID 88906604
ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2H-triazole-4-carboxylate
CID 101484978
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid
CID 170491252
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl 2-isocyanoacetate
CID 164778547

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid (CID 170352503) is 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid is CC(C)(C)OC(=O)NCCCOC(=O)c1[nH]nc(C(=O)O)c1Cl.
What is the InChIKey of 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is ZMFKGFBGIWWZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O6/c1-13(2,3)23-12(21)15-5-4-6-22-11(20)9-7(14)8(10(18)19)16-17-9/h4-6H2,1-3H3,(H,15,21)(H,16,17)(H,18,19).
What are the key properties of 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid?
4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 347.76 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxycarbonyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 170352503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).