1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide

C27H31N5O3 — CID 122445968

IUPAC1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(CCc2ccccc2)[nH]n1)C1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C27H31N5O3/c33-26-16-22(19-32(26)24-10-7-21(8-11-24)18-31-12-14-35-15-13-31)27(34)28-25-17-23(29-30-25)9-6-20-4-2-1-3-5-20/h1-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,(H2,28,29,30,34)
InChIKeyYQYKQGXMABSXRM-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.02
Rot. Bonds8

About 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide

1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 122445968) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID122445968
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(CCc2ccccc2)[nH]n1)C1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1
InChIInChI=1S/C27H31N5O3/c33-26-16-22(19-32(26)24-10-7-21(8-11-24)18-31-12-14-35-15-13-31)27(34)28-25-17-23(29-30-25)9-6-20-4-2-1-3-5-20/h1-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,(H2,28,29,30,34)
InChIKeyYQYKQGXMABSXRM-UHFFFAOYSA-N
XLogP3.02
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide (CID 122445968) is 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide is O=C(Nc1cc(CCc2ccccc2)[nH]n1)C1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1.
What is the InChIKey of 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is YQYKQGXMABSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c33-26-16-22(19-32(26)24-10-7-21(8-11-24)18-31-12-14-35-15-13-31)27(34)28-25-17-23(29-30-25)9-6-20-4-2-1-3-5-20/h1-5,7-8,10-11,17,22H,6,9,12-16,18-19H2,(H2,28,29,30,34).
What are the key properties of 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide?
1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 473.58 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122445968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).