(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone

C18H30N4O2 — CID 96513095

IUPAC(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)c(C(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-5-22-11-15(17(19-22)13(2)3)18(23)21-10-14(4)16(12-21)20-6-8-24-9-7-20/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyHHTGQOBTENVJLC-HOCLYGCPSA-N
MW334.46 g/mol
LogP1.82
Rot. Bonds4

About (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone

(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 96513095) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
PubChem CID96513095
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
SMILESCCn1cc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)c(C(C)C)n1
InChIInChI=1S/C18H30N4O2/c1-5-22-11-15(17(19-22)13(2)3)18(23)21-10-14(4)16(12-21)20-6-8-24-9-7-20/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1
InChIKeyHHTGQOBTENVJLC-HOCLYGCPSA-N
XLogP1.82
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 96513095) is (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone is CCn1cc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)c(C(C)C)n1.
What is the InChIKey of (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is HHTGQOBTENVJLC-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-5-22-11-15(17(19-22)13(2)3)18(23)21-10-14(4)16(12-21)20-6-8-24-9-7-20/h11,13-14,16H,5-10,12H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone?
(1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 334.46 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-propan-2-ylpyrazol-4-yl)-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 96513095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).