[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate

C21H27N3O3 — CID 60528704

IUPAC[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C21H27N3O3/c1-4-6-20(25)23-12-5-7-19(23)21(26)27-14-17-8-10-18(11-9-17)24-16(3)13-15(2)22-24/h8-11,13,19H,4-7,12,14H2,1-3H3
InChIKeyBSCQQPBOJZWUBT-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.32
Rot. Bonds6

About [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate (PubChem CID 60528704) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate
PubChem CID60528704
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C21H27N3O3/c1-4-6-20(25)23-12-5-7-19(23)21(26)27-14-17-8-10-18(11-9-17)24-16(3)13-15(2)22-24/h8-11,13,19H,4-7,12,14H2,1-3H3
InChIKeyBSCQQPBOJZWUBT-UHFFFAOYSA-N
XLogP3.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60528977
(3-methoxyphenyl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 60529591
(2S)-1-(3-acetamidopropanoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 42461240
ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidine-2-carboxylate
CID 75925786
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate (CID 60528704) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCCC1C(=O)OCc1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is BSCQQPBOJZWUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-6-20(25)23-12-5-7-19(23)21(26)27-14-17-8-10-18(11-9-17)24-16(3)13-15(2)22-24/h8-11,13,19H,4-7,12,14H2,1-3H3.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate?
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 60528704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).