4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid

C15H17FN4O3 — CID 122087341

IUPAC4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccccc1F
InChIInChI=1S/C15H17FN4O3/c1-10-12(19-15(23)17-8-4-7-14(21)22)9-18-20(10)13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,19,23)
InChIKeyRFDMAASSBPWBTJ-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.31
Rot. Bonds6

About 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid

4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid (PubChem CID 122087341) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
PubChem CID122087341
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid
SMILESCc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccccc1F
InChIInChI=1S/C15H17FN4O3/c1-10-12(19-15(23)17-8-4-7-14(21)22)9-18-20(10)13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,19,23)
InChIKeyRFDMAASSBPWBTJ-UHFFFAOYSA-N
XLogP2.31
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.31
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-(2-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-hydroxy-2-methylphenyl)urea
CID 122150700
4-[[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamoylamino]butanoic acid
CID 122091567
(2R)-2-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 99616440
3-ethyl-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-3-hydroxyazetidine-1-carboxamide
CID 154735938
1-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 43049949
5-bromo-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]thiophene-3-carboxamide
CID 99626490
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
4-(4-fluorophenyl)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxamide
CID 99581597
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087413

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid (CID 122087341) is 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid is Cc1c(NC(=O)NCCCC(=O)O)cnn1-c1ccccc1F.
What is the InChIKey of 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid?
The InChIKey is RFDMAASSBPWBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-10-12(19-15(23)17-8-4-7-14(21)22)9-18-20(10)13-6-3-2-5-11(13)16/h2-3,5-6,9H,4,7-8H2,1H3,(H,21,22)(H2,17,19,23).
What are the key properties of 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid?
4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid has a molecular weight of 320.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122087341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).