(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate

C20H24ClN3O3 — CID 60528977

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C20H24ClN3O3/c1-3-8-18(25)23-12-7-11-17(23)20(26)27-13-16-14(2)22-24(19(16)21)15-9-5-4-6-10-15/h4-6,9-10,17H,3,7-8,11-13H2,1-2H3
InChIKeyIOKQMVKCHBTNBD-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.67
Rot. Bonds6

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate (PubChem CID 60528977) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
PubChem CID60528977
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCc1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C20H24ClN3O3/c1-3-8-18(25)23-12-7-11-17(23)20(26)27-13-16-14(2)22-24(19(16)21)15-9-5-4-6-10-15/h4-6,9-10,17H,3,7-8,11-13H2,1-2H3
InChIKeyIOKQMVKCHBTNBD-UHFFFAOYSA-N
XLogP3.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate (CID 60528977) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCCC1C(=O)OCc1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is IOKQMVKCHBTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-3-8-18(25)23-12-7-11-17(23)20(26)27-13-16-14(2)22-24(19(16)21)15-9-5-4-6-10-15/h4-6,9-10,17H,3,7-8,11-13H2,1-2H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 60528977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).