methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate

C16H21N3O2 — CID 116694011

IUPACmethyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
SMILESCNC(CCn1cc(C)cn1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13-11-18-19(12-13)10-9-16(17-2,15(20)21-3)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10H2,1-3H3
InChIKeyIROREOQTXVZPAK-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.87
Rot. Bonds6

About methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate

methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate (PubChem CID 116694011) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
PubChem CID116694011
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
SMILESCNC(CCn1cc(C)cn1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-13-11-18-19(12-13)10-9-16(17-2,15(20)21-3)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10H2,1-3H3
InChIKeyIROREOQTXVZPAK-UHFFFAOYSA-N
XLogP1.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
CID 116694007
methyl 2-methyl-2-(methylamino)-4-(4-phenylpyrazol-1-yl)butanoate
CID 62770643
2-amino-4-(4-methylpyrazol-1-yl)-2-phenylbutan-1-ol
CID 116695357
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-phenylcycloprop-2-ene-1-carboxamide
CID 91834868
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 114130254
methyl 3-(cyclopentylmethoxy)-2-(methylamino)-2-phenylpropanoate
CID 66321617
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
2-methyl-2-(methylamino)-5-(4-methylpyrazol-1-yl)pentan-1-ol
CID 64808818
N-(benzenesulfonyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 47347568
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate?
The IUPAC name of methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate (CID 116694011) is methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate is CNC(CCn1cc(C)cn1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate?
The InChIKey is IROREOQTXVZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13-11-18-19(12-13)10-9-16(17-2,15(20)21-3)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate?
methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate has a molecular weight of 287.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate is sourced from PubChem (CID 116694011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).