3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid

C13H22N4O3 — CID 61209703

IUPAC3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
SMILESCCn1cc(NC(=O)N(CCC(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-5-16-9-10(8-14-16)15-12(20)17(13(2,3)4)7-6-11(18)19/h8-9H,5-7H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyIOSMVAZKGADROW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.01
Rot. Bonds5

About 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid (PubChem CID 61209703) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
PubChem CID61209703
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid
SMILESCCn1cc(NC(=O)N(CCC(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-5-16-9-10(8-14-16)15-12(20)17(13(2,3)4)7-6-11(18)19/h8-9H,5-7H2,1-4H3,(H,15,20)(H,18,19)
InChIKeyIOSMVAZKGADROW-UHFFFAOYSA-N
XLogP2.01
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-ethylpyrazol-4-yl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272091
2-[tert-butyl-[(1-methylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79256591
2-[(1-ethylpyrazol-4-yl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065792
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
1-butyl-3-(1-ethylpyrazol-4-yl)-1-(2-hydroxyethyl)urea
CID 47200418
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
3-[1-[(1-ethylpyrazol-4-yl)carbamoyl]piperidin-2-yl]propanoic acid
CID 62217947
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 79800954
2-[tert-butyl-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79257269
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid (CID 61209703) is 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid is CCn1cc(NC(=O)N(CCC(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid?
The InChIKey is IOSMVAZKGADROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-16-9-10(8-14-16)15-12(20)17(13(2,3)4)7-6-11(18)19/h8-9H,5-7H2,1-4H3,(H,15,20)(H,18,19).
What are the key properties of 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(1-ethylpyrazol-4-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61209703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).