[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

C21H25N5O4 — CID 8725416

IUPAC[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H25N5O4/c1-15-12-16(2)25(23-15)11-7-10-22-19(27)14-30-21(28)20-18(29-3)13-26(24-20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,27)
InChIKeyODITWQZJMBBPLZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.06
Rot. Bonds9

About [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate

[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (PubChem CID 8725416) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
PubChem CID8725416
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
SMILESCOc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H25N5O4/c1-15-12-16(2)25(23-15)11-7-10-22-19(27)14-30-21(28)20-18(29-3)13-26(24-20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,27)
InChIKeyODITWQZJMBBPLZ-UHFFFAOYSA-N
XLogP2.06
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523391
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7991975
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-methoxyethoxy)acetamide
CID 103601796
phenacyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992049
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703385
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7992134
[2-(2-fluoroanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523396
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523472
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8725346
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523382
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methoxy-1-phenylpyrazole-5-carboxamide
CID 100830947

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate (CID 8725416) is [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is ODITWQZJMBBPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-15-12-16(2)25(23-15)11-7-10-22-19(27)14-30-21(28)20-18(29-3)13-26(24-20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3,(H,22,27).
What are the key properties of [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate?
[2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 8725416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).