benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate

C18H24N4O2 — CID 153408722

IUPACbenzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate
SMILESCc1nn(CCN2CCCC2)c(N)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N4O2/c1-14-16(18(23)24-13-15-7-3-2-4-8-15)17(19)22(20-14)12-11-21-9-5-6-10-21/h2-4,7-8H,5-6,9-13,19H2,1H3
InChIKeyPSQWPGCKWKXOIM-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.23
Rot. Bonds6

About benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate

benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate (PubChem CID 153408722) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate
PubChem CID153408722
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Namebenzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate
SMILESCc1nn(CCN2CCCC2)c(N)c1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N4O2/c1-14-16(18(23)24-13-15-7-3-2-4-8-15)17(19)22(20-14)12-11-21-9-5-6-10-21/h2-4,7-8H,5-6,9-13,19H2,1H3
InChIKeyPSQWPGCKWKXOIM-UHFFFAOYSA-N
XLogP2.23
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate?
The IUPAC name of benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate (CID 153408722) is benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate?
The canonical SMILES for benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate is Cc1nn(CCN2CCCC2)c(N)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate?
The InChIKey is PSQWPGCKWKXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14-16(18(23)24-13-15-7-3-2-4-8-15)17(19)22(20-14)12-11-21-9-5-6-10-21/h2-4,7-8H,5-6,9-13,19H2,1H3.
What are the key properties of benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate?
benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 153408722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).