4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

C14H24N4O3 — CID 106037879

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1c(CNC(=O)N(CCCC(=O)O)C(C)C)cnn1C
InChIInChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-16-17(4)11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyPRZXIKTWHMZSOW-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.51
Rot. Bonds7

About 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 106037879) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID106037879
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1c(CNC(=O)N(CCCC(=O)O)C(C)C)cnn1C
InChIInChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-16-17(4)11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20)
InChIKeyPRZXIKTWHMZSOW-UHFFFAOYSA-N
XLogP1.51
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-oxobutanoic acid
CID 841483
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]glycinamide
CID 86285523
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104004573
2-[(1,5-Dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106037994
2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 115991255
2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
4-[[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]butanoic acid
CID 122007449
2-[Ethyl-[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007452
(3S,4S)-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122007454
3-Methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007456
(3S,4S)-1-[(3-methyl-1-pentylpyrazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122008570
(3S,4S)-1-[(1-butyl-3-methylpyrazol-4-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122008870

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 106037879) is 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is Cc1c(CNC(=O)N(CCCC(=O)O)C(C)C)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is PRZXIKTWHMZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-10(2)18(7-5-6-13(19)20)14(21)15-8-12-9-16-17(4)11(12)3/h9-10H,5-8H2,1-4H3,(H,15,21)(H,19,20).
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 106037879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).