methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate

C12H19N3O2 — CID 106936086

IUPACmethyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESC=Cn1cc(CN[C@H](C(=O)OC)C(C)C)cn1
InChIInChI=1S/C12H19N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h5,7-9,11,13H,1,6H2,2-4H3/t11-/m0/s1
InChIKeyNFHVSPONTCOTOF-NSHDSACASA-N
MW237.30 g/mol
LogP1.27
Rot. Bonds6

About methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate (PubChem CID 106936086) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
PubChem CID106936086
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESC=Cn1cc(CN[C@H](C(=O)OC)C(C)C)cn1
InChIInChI=1S/C12H19N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h5,7-9,11,13H,1,6H2,2-4H3/t11-/m0/s1
InChIKeyNFHVSPONTCOTOF-NSHDSACASA-N
XLogP1.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(4-methyl-1H-pyrazol-1-yl)butanoic acid
CID 25248695
methyl 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetate hydrochloride
CID 54592896
methyl 2-amino-3-(4-methyl-1H-pyrazol-1-yl)propanoate dihydrochloride
CID 132353737
3-[1-(4-Methylpyrazol-1-yl)propan-2-ylamino]oxolan-2-one
CID 53568830
tert-butyl (2S)-3-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoate
CID 71918079
Methyl 1-[(1-ethylpyrazol-4-yl)methylamino]cyclopropane-1-carboxylate
CID 91662245
3,4,4-Trifluorobut-3-enyl 3-methyl-2-(4-methylpyrazol-1-yl)butanoate
CID 163220396
Ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate;hydrochloride
CID 178265649
Methyl 2-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetate
CID 28600250
Methyl 2-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64174592
Ethyl 2-(propan-2-ylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64176766
Methyl 2-methyl-2-(propan-2-ylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64176769

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate (CID 106936086) is methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate is C=Cn1cc(CN[C@H](C(=O)OC)C(C)C)cn1.
What is the InChIKey of methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate?
The InChIKey is NFHVSPONTCOTOF-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-15-8-10(7-14-15)6-13-11(9(2)3)12(16)17-4/h5,7-9,11,13H,1,6H2,2-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate has a molecular weight of 237.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-ethenylpyrazol-4-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 106936086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).