5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

C28H42N6O4 — CID 59625507

IUPAC5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOCCCNc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1
InChIInChI=1S/C28H42N6O4/c1-21(2)20-33(24-16-22(17-29-18-24)27(35)32-11-14-38-15-12-32)28(36)25-19-31-34(23-8-5-4-6-9-23)26(25)30-10-7-13-37-3/h4-6,8-9,19,21-22,24,29-30H,7,10-18,20H2,1-3H3/t22-,24+/m1/s1
InChIKeyUEHVMMUNAHWPIL-VWNXMTODSA-N
MW526.68 g/mol
LogP2.26
Rot. Bonds11

About 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide

5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 59625507) has the molecular formula C28H42N6O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
PubChem CID59625507
Molecular FormulaC28H42N6O4
Molecular Weight526.68 g/mol
Exact Mass526.33
IUPAC Name5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide
SMILESCOCCCNc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1
InChIInChI=1S/C28H42N6O4/c1-21(2)20-33(24-16-22(17-29-18-24)27(35)32-11-14-38-15-12-32)28(36)25-19-31-34(23-8-5-4-6-9-23)26(25)30-10-7-13-37-3/h4-6,8-9,19,21-22,24,29-30H,7,10-18,20H2,1-3H3/t22-,24+/m1/s1
InChIKeyUEHVMMUNAHWPIL-VWNXMTODSA-N
XLogP2.26
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide (CID 59625507) is 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is COCCCNc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnn1-c1ccccc1.
What is the InChIKey of 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is UEHVMMUNAHWPIL-VWNXMTODSA-N. The full InChI is InChI=1S/C28H42N6O4/c1-21(2)20-33(24-16-22(17-29-18-24)27(35)32-11-14-38-15-12-32)28(36)25-19-31-34(23-8-5-4-6-9-23)26(25)30-10-7-13-37-3/h4-6,8-9,19,21-22,24,29-30H,7,10-18,20H2,1-3H3/t22-,24+/m1/s1.
What are the key properties of 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide?
5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 526.68 g/mol, XLogP of 2.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylamino)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 59625507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).