methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate

C22H37N5O4 — CID 118313168

IUPACmethyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1C(C)(C)C
InChIInChI=1S/C22H37N5O4/c1-15(27(16-7-8-16)20(28)18-14-23-10-12-31-18)17-13-19(22(2,3)4)26(25-17)11-6-9-24-21(29)30-5/h13,15-16,18,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,18-/m1/s1
InChIKeyYVGBQQRQSAXGOM-CRAIPNDOSA-N
MW435.57 g/mol
LogP1.97
Rot. Bonds8

About methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate

methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate (PubChem CID 118313168) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate
PubChem CID118313168
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Namemethyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1C(C)(C)C
InChIInChI=1S/C22H37N5O4/c1-15(27(16-7-8-16)20(28)18-14-23-10-12-31-18)17-13-19(22(2,3)4)26(25-17)11-6-9-24-21(29)30-5/h13,15-16,18,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,18-/m1/s1
InChIKeyYVGBQQRQSAXGOM-CRAIPNDOSA-N
XLogP1.97
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-cyclopentyl-5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-ethoxyacetamide
CID 71808666
N-[(5-cyclopropyl-1-methyl-1H-pyrazol-3-yl)methyl]-2-ethoxyacetamide
CID 71808539
1-{4-[3,5-Bis(propan-2-YL)-1H-pyrazol-1-YL]piperidin-1-YL}-1-oxopropan-2-YL acetate
CID 83279404
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-(4-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 118313137
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-(3-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 118313149
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-(2-fluorophenyl)pyrazol-1-yl]propyl]carbamate
CID 118313150
methyl N-[3-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-phenylpyrazol-1-yl]-2-fluoropropyl]carbamate
CID 118313166
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,5S)-5-(methoxymethyl)morpholine-2-carbonyl]amino]ethyl]-4-fluoro-5-(oxan-4-yl)pyrazol-1-yl]propyl]carbamate
CID 118313263
(2R,6S)-N-cyclopropyl-6-(fluoromethyl)-N-[(1S)-1-[5-[3-[(2-hydroxyacetyl)amino]propyl]-1-(oxan-4-yl)pyrazol-3-yl]ethyl]morpholine-2-carboxamide
CID 118313272
methyl N-[3-[3-[(1S)-1-[cyclopropyl-[(2R,6S)-6-(fluoromethyl)morpholine-2-carbonyl]amino]ethyl]-1-(oxan-4-yl)pyrazol-5-yl]propyl]carbamate
CID 118313809
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 19534985
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 19535178

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate (CID 118313168) is methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate is COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc1C(C)(C)C.
What is the InChIKey of methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate?
The InChIKey is YVGBQQRQSAXGOM-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-15(27(16-7-8-16)20(28)18-14-23-10-12-31-18)17-13-19(22(2,3)4)26(25-17)11-6-9-24-21(29)30-5/h13,15-16,18,23H,6-12,14H2,1-5H3,(H,24,29)/t15-,18-/m1/s1.
What are the key properties of methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate?
methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-tert-butyl-3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]pyrazol-1-yl]propyl]carbamate is sourced from PubChem (CID 118313168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).