N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide

C26H35N5O4 — CID 142698267

IUPACN-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(N(C)C)c2)[nH]n(CCO)c1=O
InChIInChI=1S/C26H35N5O4/c1-18-24(29-31(12-13-32)26(18)35)25(34)28-22(15-19-8-5-4-6-9-19)23(33)17-27-16-20-10-7-11-21(14-20)30(2)3/h4-11,14,22-23,27,29,32-33H,12-13,15-17H2,1-3H3,(H,28,34)/t22-,23+/m0/s1
InChIKeyYLDYDXLLFQNPAN-XZOQPEGZSA-N
MW481.60 g/mol
LogP1.03
Rot. Bonds12

About N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide

N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide (PubChem CID 142698267) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide
PubChem CID142698267
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC NameN-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(N(C)C)c2)[nH]n(CCO)c1=O
InChIInChI=1S/C26H35N5O4/c1-18-24(29-31(12-13-32)26(18)35)25(34)28-22(15-19-8-5-4-6-9-19)23(33)17-27-16-20-10-7-11-21(14-20)30(2)3/h4-11,14,22-23,27,29,32-33H,12-13,15-17H2,1-3H3,(H,28,34)/t22-,23+/m0/s1
InChIKeyYLDYDXLLFQNPAN-XZOQPEGZSA-N
XLogP1.03
TPSA122.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

(2R)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 142698294
(4S)-1,4-dibenzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 24801865
(4S)-1-[(3,4-difluorophenyl)methyl]-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 25233330
N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25254349
(4S)-1-[(2,4-difluorophenyl)methyl]-N-[(2S,3S)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 68994838
[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-phenylphenyl)methylamino]butan-2-yl]carbamic acid
CID 70146918
3-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-1-phenylurea
CID 54492238
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide
CID 142698271
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
(2R)-2-amino-N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;ethane;yttrium
CID 161248668

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide (CID 142698267) is N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(N(C)C)c2)[nH]n(CCO)c1=O.
What is the InChIKey of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide?
The InChIKey is YLDYDXLLFQNPAN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-18-24(29-31(12-13-32)26(18)35)25(34)28-22(15-19-8-5-4-6-9-19)23(33)17-27-16-20-10-7-11-21(14-20)30(2)3/h4-11,14,22-23,27,29,32-33H,12-13,15-17H2,1-3H3,(H,28,34)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide?
N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 1.03, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-hydroxyethyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).