[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate

C20H17FN4O4 — CID 7800945

IUPAC[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NC(N)=O)c1
InChIInChI=1S/C20H17FN4O4/c1-12-3-2-4-13(9-12)18-16(19(27)29-11-17(26)23-20(22)28)10-25(24-18)15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H3,22,23,26,28)
InChIKeyNXGLTGCQLMNGJJ-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.34
Rot. Bonds5

About [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate (PubChem CID 7800945) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
PubChem CID7800945
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NC(N)=O)c1
InChIInChI=1S/C20H17FN4O4/c1-12-3-2-4-13(9-12)18-16(19(27)29-11-17(26)23-20(22)28)10-25(24-18)15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H3,22,23,26,28)
InChIKeyNXGLTGCQLMNGJJ-UHFFFAOYSA-N
XLogP2.34
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726927
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796813
[2-oxo-2-(propylamino)ethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796835
(2-amino-2-oxoethyl) 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726954
[2-(cyclopropylamino)-2-oxoethyl] 3-(3-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 7796885
[2-(cyclopropylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726962
propan-2-yl 2-[[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carbonyl]amino]acetate
CID 56543733
1-(4-fluorophenyl)-3-(3-methylphenyl)-N-methylsulfonylpyrazole-4-carboxamide
CID 146154633
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 46593839
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 24681997
[2-(dimethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxylate
CID 7726915
N-(5-carbamoyl-2-fluorophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxamide
CID 112833610

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate (CID 7800945) is [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate is Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCC(=O)NC(N)=O)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is NXGLTGCQLMNGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-12-3-2-4-13(9-12)18-16(19(27)29-11-17(26)23-20(22)28)10-25(24-18)15-7-5-14(21)6-8-15/h2-10H,11H2,1H3,(H3,22,23,26,28).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 396.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7800945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).