methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate

C16H26N4O3 — CID 50950453

IUPACmethyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1c(C)n[nH]c1C
InChIInChI=1S/C16H26N4O3/c1-10-13(11(2)18-17-10)6-7-15(21)20-9-12(19(3)4)8-14(20)16(22)23-5/h12,14H,6-9H2,1-5H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyGHPFVDIKPOJRAU-OCCSQVGLSA-N
MW322.41 g/mol
LogP0.66
Rot. Bonds5

About methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 50950453) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID50950453
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Namemethyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1c(C)n[nH]c1C
InChIInChI=1S/C16H26N4O3/c1-10-13(11(2)18-17-10)6-7-15(21)20-9-12(19(3)4)8-14(20)16(22)23-5/h12,14H,6-9H2,1-5H3,(H,17,18)/t12-,14+/m1/s1
InChIKeyGHPFVDIKPOJRAU-OCCSQVGLSA-N
XLogP0.66
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(3R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine
CID 72937669
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 84594669
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 164630291
1-[3-[(2S)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]azetidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 132435957
{(2S,4R)-4-(dimethylamino)-1-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]pyrrolidin-2-yl}methanol
CID 50948271
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2R)-2-methyloxolan-2-yl]methyl]propanamide
CID 28872326
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[(2S)-2-methyloxolan-2-yl]methyl]propanamide
CID 28872327
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355626
methyl 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 43410299
methyl 1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623792
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyltetrahydro-2-furanyl)methyl]propanamide
CID 45238083
methyl (2S,4R)-1-methyl-4-[(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)amino]pyrrolidine-2-carboxylate
CID 50973202

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate (CID 50950453) is methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)CCc1c(C)n[nH]c1C.
What is the InChIKey of methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GHPFVDIKPOJRAU-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-10-13(11(2)18-17-10)6-7-15(21)20-9-12(19(3)4)8-14(20)16(22)23-5/h12,14H,6-9H2,1-5H3,(H,17,18)/t12-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(dimethylamino)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 50950453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).