2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid

C13H22N4O3 — CID 79257269

IUPAC2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
SMILESCC(C)n1cc(NC(=O)N(CC(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-9(2)17-7-10(6-14-17)15-12(20)16(8-11(18)19)13(3,4)5/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyCOXGQZOODKLKSV-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.18
Rot. Bonds4

About 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid

2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid (PubChem CID 79257269) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
PubChem CID79257269
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
SMILESCC(C)n1cc(NC(=O)N(CC(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-9(2)17-7-10(6-14-17)15-12(20)16(8-11(18)19)13(3,4)5/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyCOXGQZOODKLKSV-UHFFFAOYSA-N
XLogP2.18
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[tert-butyl-[(1-methylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79256591
2-[2-methoxyethyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79269689
2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 62999988
2-[(1-propan-2-ylpyrazol-4-yl)amino]acetic acid
CID 154882060
1-(1-hydroxypropan-2-yl)-1-methyl-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 110010595
4-oxo-4-[(1-propan-2-ylpyrazol-4-yl)amino]butanoic acid
CID 62904061
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111578737
2-[tert-butyl(pyridin-3-ylcarbamoyl)amino]acetic acid
CID 79257648
3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
CID 61209703
2-amino-2-phenyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 62902672
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111859309
2-anilino-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 55132216

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid (CID 79257269) is 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid is CC(C)n1cc(NC(=O)N(CC(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid?
The InChIKey is COXGQZOODKLKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(2)17-7-10(6-14-17)15-12(20)16(8-11(18)19)13(3,4)5/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19).
What are the key properties of 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid?
2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid has a molecular weight of 282.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 79257269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).