methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate

C17H21FN4O3 — CID 95047907

IUPACmethyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](CNC(=O)Nc1cc(C)nn1C)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-11-8-15(22(2)21-11)20-17(24)19-10-13(16(23)25-3)9-12-4-6-14(18)7-5-12/h4-8,13H,9-10H2,1-3H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyCNXZFCVPYLNWSS-CYBMUJFWSA-N
MW348.38 g/mol
LogP2.02
Rot. Bonds6

About methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate

methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate (PubChem CID 95047907) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate
PubChem CID95047907
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Namemethyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@@H](CNC(=O)Nc1cc(C)nn1C)Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN4O3/c1-11-8-15(22(2)21-11)20-17(24)19-10-13(16(23)25-3)9-12-4-6-14(18)7-5-12/h4-8,13H,9-10H2,1-3H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyCNXZFCVPYLNWSS-CYBMUJFWSA-N
XLogP2.02
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 60573872
N-(2,5-dimethylpyrazol-3-yl)-N'-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]oxamide
CID 97068333
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 94174620
1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea
CID 51080232
1-[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 95129214
1-[4-(aminomethyl)phenyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 43133017
1-(2,5-dimethylpyrazol-3-yl)-3-propylurea
CID 115581840
1-(2,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)ethanol
CID 105077036
1-(2,5-dimethylpyrazol-3-yl)-3-[(2R)-2-(N-methylanilino)propyl]urea
CID 94078524
N-(2,5-dimethylpyrazol-3-yl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 47182216
methyl 3-(4-fluorophenyl)-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 75389342
methyl 2-[(4-fluorophenyl)methyl]hexanoate
CID 175504475

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate (CID 95047907) is methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate is COC(=O)[C@@H](CNC(=O)Nc1cc(C)nn1C)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is CNXZFCVPYLNWSS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-11-8-15(22(2)21-11)20-17(24)19-10-13(16(23)25-3)9-12-4-6-14(18)7-5-12/h4-8,13H,9-10H2,1-3H3,(H2,19,20,24)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate?
methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 348.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 95047907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).