4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

C15H26N4O3 — CID 122010224

IUPAC4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H26N4O3/c1-10(17-14(22)16-8-6-7-13(20)21)12-9-19(15(3,4)5)18-11(12)2/h9-10H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22)
InChIKeyQKGSVZPEYVTBEG-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.17
Rot. Bonds6

About 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122010224) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122010224
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)NCCCC(=O)O
InChIInChI=1S/C15H26N4O3/c1-10(17-14(22)16-8-6-7-13(20)21)12-9-19(15(3,4)5)18-11(12)2/h9-10H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22)
InChIKeyQKGSVZPEYVTBEG-UHFFFAOYSA-N
XLogP2.17
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
CID 75523892
1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 19414910
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 86795561
4-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoylamino]butanoic acid
CID 122015571
3-[[(1R)-1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99777362
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
CID 95573082
N'-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-N-(1-methylpyrazol-3-yl)oxamide
CID 91648574
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
CID 126758593
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
CID 122022670
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 122010224) is 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is Cc1nn(C(C)(C)C)cc1C(C)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is QKGSVZPEYVTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-10(17-14(22)16-8-6-7-13(20)21)12-9-19(15(3,4)5)18-11(12)2/h9-10H,6-8H2,1-5H3,(H,20,21)(H2,16,17,22).
What are the key properties of 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122010224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).