methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate

C17H20N6O2 — CID 97065527

IUPACmethyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)nn(Cc2nnnn2-c2ccccc2)c1C
InChIInChI=1S/C17H20N6O2/c1-11(17(24)25-4)16-12(2)19-22(13(16)3)10-15-18-20-21-23(15)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyRFXYYMDIBPUVJV-NSHDSACASA-N
MW340.39 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate

methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate (PubChem CID 97065527) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate
PubChem CID97065527
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Namemethyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)nn(Cc2nnnn2-c2ccccc2)c1C
InChIInChI=1S/C17H20N6O2/c1-11(17(24)25-4)16-12(2)19-22(13(16)3)10-15-18-20-21-23(15)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyRFXYYMDIBPUVJV-NSHDSACASA-N
XLogP1.80
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
methyl 2-[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]propanoate
CID 75386587
2-[(1-phenyltetrazol-5-yl)methylamino]propanoic acid
CID 43467064
methyl 2-[1-(2-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 63035241
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
CID 63272364
5-(2-bromopropyl)-1-phenyltetrazole
CID 63203207
N-[(1-phenyltetrazol-5-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131928193
2-amino-3-(1-phenyltetrazol-5-yl)propanoic acid
CID 75365740
4-methyl-3-[(1-phenyltetrazol-5-yl)methyl]pentan-2-one
CID 79417789
N-(3-methylbutan-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]acetamide
CID 43049377
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate (CID 97065527) is methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate is COC(=O)[C@@H](C)c1c(C)nn(Cc2nnnn2-c2ccccc2)c1C.
What is the InChIKey of methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate?
The InChIKey is RFXYYMDIBPUVJV-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11(17(24)25-4)16-12(2)19-22(13(16)3)10-15-18-20-21-23(15)14-8-6-5-7-9-14/h5-9,11H,10H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate?
methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate has a molecular weight of 340.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 97065527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).