3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C13H20ClN3O4 — CID 165490319

IUPAC3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1c(Cl)cnn1C(C)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20ClN3O4/c1-7-9(14)6-15-17(7)8(2)10(11(18)19)16-12(20)21-13(3,4)5/h6,8,10H,1-5H3,(H,16,20)(H,18,19)
InChIKeyCYUZVUTWFCHTIS-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.38
Rot. Bonds4

About 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 165490319) has the molecular formula C13H20ClN3O4 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID165490319
Molecular FormulaC13H20ClN3O4
Molecular Weight317.77 g/mol
Exact Mass317.11
IUPAC Name3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1c(Cl)cnn1C(C)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20ClN3O4/c1-7-9(14)6-15-17(7)8(2)10(11(18)19)16-12(20)21-13(3,4)5/h6,8,10H,1-5H3,(H,16,20)(H,18,19)
InChIKeyCYUZVUTWFCHTIS-UHFFFAOYSA-N
XLogP2.38
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-cyclopropylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165490368
3-(4-ethoxypyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 165495586
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 155101609

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 165490319) is 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1c(Cl)cnn1C(C)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is CYUZVUTWFCHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O4/c1-7-9(14)6-15-17(7)8(2)10(11(18)19)16-12(20)21-13(3,4)5/h6,8,10H,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 317.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 165490319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).