7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid

C13H22N4O3 — CID 63757140

IUPAC7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
SMILESCc1nn(C)c(NCCCCCCC(=O)O)c1C(N)=O
InChIInChI=1S/C13H22N4O3/c1-9-11(12(14)20)13(17(2)16-9)15-8-6-4-3-5-7-10(18)19/h15H,3-8H2,1-2H3,(H2,14,20)(H,18,19)
InChIKeyVSTVWOLXGNFMKE-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.27
Rot. Bonds9

About 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid

7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid (PubChem CID 63757140) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
PubChem CID63757140
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid
SMILESCc1nn(C)c(NCCCCCCC(=O)O)c1C(N)=O
InChIInChI=1S/C13H22N4O3/c1-9-11(12(14)20)13(17(2)16-9)15-8-6-4-3-5-7-10(18)19/h15H,3-8H2,1-2H3,(H2,14,20)(H,18,19)
InChIKeyVSTVWOLXGNFMKE-UHFFFAOYSA-N
XLogP1.27
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(cyclopropylamino)propylamino]-1,3-dimethylpyrazole-4-carboxamide
CID 63757857
1,3-dimethyl-5-(3-piperazin-1-ylpropylamino)pyrazole-4-carboxamide
CID 63758205
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2,2-dimethylpropanoic acid
CID 113307943
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2-methylpropanoic acid
CID 63756272
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
CID 63756962
2-[[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]methyl]butanoic acid
CID 65226774
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
5-(2-aminobutylamino)-1,3-dimethylpyrazole-4-carboxamide
CID 63757522
2-[1-[[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]methyl]cyclobutyl]acetic acid
CID 81162044
6-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]hexanoic acid
CID 66012370
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]pentanoic acid
CID 66013355

Frequently Asked Questions

What is the IUPAC name of 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The IUPAC name of 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid (CID 63757140) is 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid is Cc1nn(C)c(NCCCCCCC(=O)O)c1C(N)=O.
What is the InChIKey of 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
The InChIKey is VSTVWOLXGNFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9-11(12(14)20)13(17(2)16-9)15-8-6-4-3-5-7-10(18)19/h15H,3-8H2,1-2H3,(H2,14,20)(H,18,19).
What are the key properties of 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid?
7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]heptanoic acid is sourced from PubChem (CID 63757140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).