ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate

C26H28FN3O3 — CID 3473710

IUPACethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H28FN3O3/c1-4-33-26(32)19-11-13-29(14-12-19)25(31)24-16-22(20-7-5-6-8-21(20)27)28-30(24)23-15-17(2)9-10-18(23)3/h5-10,15-16,19H,4,11-14H2,1-3H3
InChIKeyVLTHYCRCXVRBOL-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.71
Rot. Bonds5

About ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 3473710) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID3473710
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Nameethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2cc(C)ccc2C)CC1
InChIInChI=1S/C26H28FN3O3/c1-4-33-26(32)19-11-13-29(14-12-19)25(31)24-16-22(20-7-5-6-8-21(20)27)28-30(24)23-15-17(2)9-10-18(23)3/h5-10,15-16,19H,4,11-14H2,1-3H3
InChIKeyVLTHYCRCXVRBOL-UHFFFAOYSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3971984
ethyl 1-[3-(2-fluorophenyl)-1-methylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 4015862
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl]methanone
CID 7283089
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5110814
1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4046396
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576
ethyl 1-[1-(2,4-dimethylphenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42758316
ethyl 1-[1-(2,5-dimethylphenyl)-3-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3947040
[3-(2-fluorophenyl)-1-(3-methylphenyl)pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 42759128
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 3904099
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate (CID 3473710) is ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is VLTHYCRCXVRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-4-33-26(32)19-11-13-29(14-12-19)25(31)24-16-22(20-7-5-6-8-21(20)27)28-30(24)23-15-17(2)9-10-18(23)3/h5-10,15-16,19H,4,11-14H2,1-3H3.
What are the key properties of ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,5-dimethylphenyl)-3-(2-fluorophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).