4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid

C15H26N4O3 — CID 122091546

IUPAC4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCCc1c(NC(=O)NCCCC(=O)O)cnn1CCC(C)C
InChIInChI=1S/C15H26N4O3/c1-4-13-12(10-17-19(13)9-7-11(2)3)18-15(22)16-8-5-6-14(20)21/h10-11H,4-9H2,1-3H3,(H,20,21)(H2,16,18,22)
InChIKeyZVECNMBUJUVQMA-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.48
Rot. Bonds9

About 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid

4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid (PubChem CID 122091546) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid
PubChem CID122091546
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCCc1c(NC(=O)NCCCC(=O)O)cnn1CCC(C)C
InChIInChI=1S/C15H26N4O3/c1-4-13-12(10-17-19(13)9-7-11(2)3)18-15(22)16-8-5-6-14(20)21/h10-11H,4-9H2,1-3H3,(H,20,21)(H2,16,18,22)
InChIKeyZVECNMBUJUVQMA-UHFFFAOYSA-N
XLogP2.48
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.48
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

3-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091543
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091567
N-[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 139003734
4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122087341
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
4-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 119171039
4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 122091426
5-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 113287624
4-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoylamino]butanoic acid
CID 122094893
4-(2-methylpentanoylamino)butanoic acid
CID 43209777
4-[[2-[propan-2-yl(propyl)carbamoyl]phenyl]carbamoylamino]butanoic acid
CID 122087321

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid (CID 122091546) is 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid is CCc1c(NC(=O)NCCCC(=O)O)cnn1CCC(C)C.
What is the InChIKey of 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid?
The InChIKey is ZVECNMBUJUVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-4-13-12(10-17-19(13)9-7-11(2)3)18-15(22)16-8-5-6-14(20)21/h10-11H,4-9H2,1-3H3,(H,20,21)(H2,16,18,22).
What are the key properties of 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid?
4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid has a molecular weight of 310.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-1-(3-methylbutyl)pyrazol-4-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122091546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).