2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid

C22H25N3O2 — CID 174162628

IUPAC2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid
SMILESC[C@H]([C@H](C)N(Cc1ccccc1)Cc1ccccc1)n1nccc1C(=O)O
InChIInChI=1S/C22H25N3O2/c1-17(18(2)25-21(22(26)27)13-14-23-25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyLUAZICSBHJLEMD-ZWKOTPCHSA-N
MW363.46 g/mol
LogP4.23
Rot. Bonds8

About 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid

2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 174162628) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid
PubChem CID174162628
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid
SMILESC[C@H]([C@H](C)N(Cc1ccccc1)Cc1ccccc1)n1nccc1C(=O)O
InChIInChI=1S/C22H25N3O2/c1-17(18(2)25-21(22(26)27)13-14-23-25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyLUAZICSBHJLEMD-ZWKOTPCHSA-N
XLogP4.23
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
CID 170713356
2-(1-carboxyethyl)pyrazole-3-carboxylic acid
CID 19489942
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
2-[2-(dibenzylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485670
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-(1-cyclopropylethyl)pyrazole-3-carboxylic acid
CID 164806432
2-[1-(ethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489814
(1S,2S)-2-(dibenzylamino)-1-phenylpropan-1-ol
CID 11484349
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489936

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid (CID 174162628) is 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid is C[C@H]([C@H](C)N(Cc1ccccc1)Cc1ccccc1)n1nccc1C(=O)O.
What is the InChIKey of 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is LUAZICSBHJLEMD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17(18(2)25-21(22(26)27)13-14-23-25)24(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid?
2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 174162628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).