ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate

C24H27N3O4 — CID 44762380

IUPACethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)c1C
InChIInChI=1S/C24H27N3O4/c1-4-31-24(30)22-16(2)26-27(17(22)3)21-12-10-19(11-13-21)23(29)25-20(15-28)14-18-8-6-5-7-9-18/h5-13,20,28H,4,14-15H2,1-3H3,(H,25,29)/t20-/m0/s1
InChIKeyTVLFGDGGDAIRGU-FQEVSTJZSA-N
MW421.50 g/mol
LogP3.00
Rot. Bonds8

About ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 44762380) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID44762380
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)c1C
InChIInChI=1S/C24H27N3O4/c1-4-31-24(30)22-16(2)26-27(17(22)3)21-12-10-19(11-13-21)23(29)25-20(15-28)14-18-8-6-5-7-9-18/h5-13,20,28H,4,14-15H2,1-3H3,(H,25,29)/t20-/m0/s1
InChIKeyTVLFGDGGDAIRGU-FQEVSTJZSA-N
XLogP3.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(2-benzylsulfanylethylcarbamoyl)phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 44762409
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-methylpyridine-3-carboxamide
CID 102673588
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 107861204
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913601
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate (CID 44762380) is ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is TVLFGDGGDAIRGU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-31-24(30)22-16(2)26-27(17(22)3)21-12-10-19(11-13-21)23(29)25-20(15-28)14-18-8-6-5-7-9-18/h5-13,20,28H,4,14-15H2,1-3H3,(H,25,29)/t20-/m0/s1.
What are the key properties of ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 44762380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).