(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid

C20H21N3O2S — CID 46901840

IUPAC(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O2S/c1-26-14-18(20(24)25)21-12-16-13-23(17-10-6-3-7-11-17)22-19(16)15-8-4-2-5-9-15/h2-11,13,18,21H,12,14H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyYRROHDINGUGCDR-SFHVURJKSA-N
MW367.47 g/mol
LogP3.45
Rot. Bonds8

About (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid

(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid (PubChem CID 46901840) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
PubChem CID46901840
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
SMILESCSC[C@H](NCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)O
InChIInChI=1S/C20H21N3O2S/c1-26-14-18(20(24)25)21-12-16-13-23(17-10-6-3-7-11-17)22-19(16)15-8-4-2-5-9-15/h2-11,13,18,21H,12,14H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyYRROHDINGUGCDR-SFHVURJKSA-N
XLogP3.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 120510085
N-[(2S)-1-[(1,3-diphenylpyrazol-4-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 27840996
2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid
CID 120913301
2-[(2-aminophenyl)methylamino]-3-methylsulfanylpropanoic acid
CID 13340365
(1,3-diphenylpyrazol-4-yl)methyl-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methylazanium
CID 8915264
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877
2-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19288805
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 19288831
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 19580710
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-benzyl-3-(1,3-diphenylpyrazol-4-yl)propanamide
CID 46295888

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid (CID 46901840) is (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid is CSC[C@H](NCc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid?
The InChIKey is YRROHDINGUGCDR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-26-14-18(20(24)25)21-12-16-13-23(17-10-6-3-7-11-17)22-19(16)15-8-4-2-5-9-15/h2-11,13,18,21H,12,14H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid?
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid has a molecular weight of 367.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 46901840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).