(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate

C14H14FN3O3 — CID 71974783

IUPAC(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESNC(=O)CCCOC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H14FN3O3/c15-10-3-5-11(6-4-10)18-8-7-12(17-18)14(20)21-9-1-2-13(16)19/h3-8H,1-2,9H2,(H2,16,19)
InChIKeyUSRVDMAKLALYQT-UHFFFAOYSA-N
MW291.28 g/mol
LogP1.43
Rot. Bonds6

About (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate

(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 71974783) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID71974783
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESNC(=O)CCCOC(=O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H14FN3O3/c15-10-3-5-11(6-4-10)18-8-7-12(17-18)14(20)21-9-1-2-13(16)19/h3-8H,1-2,9H2,(H2,16,19)
InChIKeyUSRVDMAKLALYQT-UHFFFAOYSA-N
XLogP1.43
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
1-[4-(3-fluoropropoxy)phenyl]pyrazole-3-carboxamide
CID 141144470
4-(4-fluorophenoxy)butanamide
CID 43244704
(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315652
N-(3-acetamidopropyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38047231
2-(1,3-dioxoisoindol-2-yl)ethyl 1-phenylpyrazole-3-carboxylate
CID 51114637
ethyl 1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 154455563
prop-2-enyl 1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 86846505
methyl 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-3-methylpentanoate
CID 78868120
1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
3-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 84588965
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 62899699

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 71974783) is (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate is NC(=O)CCCOC(=O)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is USRVDMAKLALYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-10-3-5-11(6-4-10)18-8-7-12(17-18)14(20)21-9-1-2-13(16)19/h3-8H,1-2,9H2,(H2,16,19).
What are the key properties of (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate?
(4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 71974783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).