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

C25H29N3O4 — CID 92771184

IUPACethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2OC)c1
InChIInChI=1S/C25H29N3O4/c1-5-10-17(3)24(29)26-19-12-9-11-18(15-19)22-16-20(25(30)32-6-2)27-28(22)21-13-7-8-14-23(21)31-4/h7-9,11-17H,5-6,10H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyYQQWIIAIUGYAEN-KRWDZBQOSA-N
MW435.52 g/mol
LogP5.10
Rot. Bonds9

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

ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 92771184) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID92771184
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2OC)c1
InChIInChI=1S/C25H29N3O4/c1-5-10-17(3)24(29)26-19-12-9-11-18(15-19)22-16-20(25(30)32-6-2)27-28(22)21-13-7-8-14-23(21)31-4/h7-9,11-17H,5-6,10H2,1-4H3,(H,26,29)/t17-/m0/s1
InChIKeyYQQWIIAIUGYAEN-KRWDZBQOSA-N
XLogP5.10
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[(2-acetyloxy-2-phenylacetyl)amino]phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094237
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
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-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46109435
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
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-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate (CID 92771184) is ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate is CCC[C@H](C)C(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2OC)c1.
What is the InChIKey of ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is YQQWIIAIUGYAEN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-10-17(3)24(29)26-19-12-9-11-18(15-19)22-16-20(25(30)32-6-2)27-28(22)21-13-7-8-14-23(21)31-4/h7-9,11-17H,5-6,10H2,1-4H3,(H,26,29)/t17-/m0/s1.
What are the key properties of ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 92771184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).