methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate

C16H21N3O2 — CID 61142712

IUPACmethyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cn[nH]c1-c1ccccc1)C(C)C
InChIInChI=1S/C16H21N3O2/c1-11(2)14(16(20)21-3)17-9-13-10-18-19-15(13)12-7-5-4-6-8-12/h4-8,10-11,14,17H,9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyATVZYBLRRYOGPN-AWEZNQCLSA-N
MW287.36 g/mol
LogP2.36
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate

methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate (PubChem CID 61142712) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
PubChem CID61142712
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCc1cn[nH]c1-c1ccccc1)C(C)C
InChIInChI=1S/C16H21N3O2/c1-11(2)14(16(20)21-3)17-9-13-10-18-19-15(13)12-7-5-4-6-8-12/h4-8,10-11,14,17H,9H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyATVZYBLRRYOGPN-AWEZNQCLSA-N
XLogP2.36
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(1S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395317
ethyl 2-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]propanoate
CID 61498623
N,N-dimethyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 60664694
ethyl 4-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 64578922
2-ethoxy-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 115655543
(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276405
tert-butyl N-methyl-N-[1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-yl]carbamate
CID 114267998
1-[(2S)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 94184899
3-(5-phenyl-1H-pyrazol-4-yl)propanamide
CID 121212688
2-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115616849

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate (CID 61142712) is methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate is COC(=O)[C@@H](NCc1cn[nH]c1-c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
The InChIKey is ATVZYBLRRYOGPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)14(16(20)21-3)17-9-13-10-18-19-15(13)12-7-5-4-6-8-12/h4-8,10-11,14,17H,9H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate has a molecular weight of 287.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 61142712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).