ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate

C24H29N3O2 — CID 170713356

IUPACethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1[C@H](C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29N3O2/c1-4-29-24(28)23-15-16-25-27(23)20(3)19(2)26(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-16,19-20H,4,17-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyBFKIIUUAMTYHER-VQTJNVASSA-N
MW391.52 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate

ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate (PubChem CID 170713356) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
PubChem CID170713356
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nameethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccnn1[C@H](C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29N3O2/c1-4-29-24(28)23-15-16-25-27(23)20(3)19(2)26(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-16,19-20H,4,17-18H2,1-3H3/t19-,20+/m0/s1
InChIKeyBFKIIUUAMTYHER-VQTJNVASSA-N
XLogP4.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid
CID 174162628
ethyl 2-[(2S)-1-aminopropan-2-yl]pyrazole-3-carboxylate;hydrochloride
CID 121293307
ethyl 3-[benzyl(methyl)amino]-2-methylbutanoate
CID 162687102
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
ethyl 2-tert-butylpyrazole-3-carboxylate
CID 56956209
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
ethyl 2-(fluoromethyl)pyrazole-3-carboxylate
CID 140995866
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate (CID 170713356) is ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate is CCOC(=O)c1ccnn1[C@H](C)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate?
The InChIKey is BFKIIUUAMTYHER-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-29-24(28)23-15-16-25-27(23)20(3)19(2)26(17-21-11-7-5-8-12-21)18-22-13-9-6-10-14-22/h5-16,19-20H,4,17-18H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate?
ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate has a molecular weight of 391.52 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 170713356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).