methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

C13H19ClN4O3 — CID 50971420

IUPACmethyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCCn1ncc(Cl)c1C(=O)N[C@@H]1C[C@@H](C(=O)OC)N(C)C1
InChIInChI=1S/C13H19ClN4O3/c1-4-18-11(9(14)6-15-18)12(19)16-8-5-10(13(20)21-3)17(2)7-8/h6,8,10H,4-5,7H2,1-3H3,(H,16,19)/t8-,10+/m1/s1
InChIKeyOHIJALUZYNGZDW-SCZZXKLOSA-N
MW314.77 g/mol
LogP0.53
Rot. Bonds4

About methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50971420) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50971420
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Namemethyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
SMILESCCn1ncc(Cl)c1C(=O)N[C@@H]1C[C@@H](C(=O)OC)N(C)C1
InChIInChI=1S/C13H19ClN4O3/c1-4-18-11(9(14)6-15-18)12(19)16-8-5-10(13(20)21-3)17(2)7-8/h6,8,10H,4-5,7H2,1-3H3,(H,16,19)/t8-,10+/m1/s1
InChIKeyOHIJALUZYNGZDW-SCZZXKLOSA-N
XLogP0.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate (CID 50971420) is methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is CCn1ncc(Cl)c1C(=O)N[C@@H]1C[C@@H](C(=O)OC)N(C)C1.
What is the InChIKey of methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is OHIJALUZYNGZDW-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-4-18-11(9(14)6-15-18)12(19)16-8-5-10(13(20)21-3)17(2)7-8/h6,8,10H,4-5,7H2,1-3H3,(H,16,19)/t8-,10+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 314.77 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50971420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).