ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate

C24H26FN3O3 — CID 92769830

IUPACethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN3O3/c1-4-7-16(3)23(29)26-19-9-6-8-17(14-19)22-15-21(24(30)31-5-2)27-28(22)20-12-10-18(25)11-13-20/h6,8-16H,4-5,7H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyJYRKBSDYDHMRNU-INIZCTEOSA-N
MW423.49 g/mol
LogP5.23
Rot. Bonds8

About ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 92769830) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID92769830
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Nameethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccc(F)cc2)c1
InChIInChI=1S/C24H26FN3O3/c1-4-7-16(3)23(29)26-19-9-6-8-17(14-19)22-15-21(24(30)31-5-2)27-28(22)20-12-10-18(25)11-13-20/h6,8-16H,4-5,7H2,1-3H3,(H,26,29)/t16-/m0/s1
InChIKeyJYRKBSDYDHMRNU-INIZCTEOSA-N
XLogP5.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-[3-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094439
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate (CID 92769830) is ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate is CCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is JYRKBSDYDHMRNU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-4-7-16(3)23(29)26-19-9-6-8-17(14-19)22-15-21(24(30)31-5-2)27-28(22)20-12-10-18(25)11-13-20/h6,8-16H,4-5,7H2,1-3H3,(H,26,29)/t16-/m0/s1.
What are the key properties of ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 423.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92769830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).