methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

C17H21N5O3 — CID 50948067

IUPACmethyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)CN1C
InChIInChI=1S/C17H21N5O3/c1-22-9-11(8-12(22)17(24)25-2)19-16(23)14-13(15(18)21-20-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,19,23)(H3,18,20,21)/t11-,12-/m0/s1
InChIKeyFTACKNGVFYZGBB-RYUDHWBXSA-N
MW343.39 g/mol
LogP0.63
Rot. Bonds4

About methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50948067) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50948067
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)CN1C
InChIInChI=1S/C17H21N5O3/c1-22-9-11(8-12(22)17(24)25-2)19-16(23)14-13(15(18)21-20-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,19,23)(H3,18,20,21)/t11-,12-/m0/s1
InChIKeyFTACKNGVFYZGBB-RYUDHWBXSA-N
XLogP0.63
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (CID 50948067) is methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]nc(N)c2-c2ccccc2)CN1C.
What is the InChIKey of methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is FTACKNGVFYZGBB-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-22-9-11(8-12(22)17(24)25-2)19-16(23)14-13(15(18)21-20-14)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,19,23)(H3,18,20,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50948067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).