3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide

C28H37N5O2 — CID 71070879

IUPAC3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(-c2ccc(NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C28H37N5O2/c1-28(2,3)26-20-25(32(4)31-26)27(34)30-24-8-5-7-22(19-24)21-9-11-23(12-10-21)29-13-6-14-33-15-17-35-18-16-33/h5,7-12,19-20,29H,6,13-18H2,1-4H3,(H,30,34)
InChIKeyOIPDHDOXCYXWFR-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.77
Rot. Bonds8

About 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide (PubChem CID 71070879) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide
PubChem CID71070879
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(-c2ccc(NCCCN3CCOCC3)cc2)c1
InChIInChI=1S/C28H37N5O2/c1-28(2,3)26-20-25(32(4)31-26)27(34)30-24-8-5-7-22(19-24)21-9-11-23(12-10-21)29-13-6-14-33-15-17-35-18-16-33/h5,7-12,19-20,29H,6,13-18H2,1-4H3,(H,30,34)
InChIKeyOIPDHDOXCYXWFR-UHFFFAOYSA-N
XLogP4.77
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide (CID 71070879) is 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(-c2ccc(NCCCN3CCOCC3)cc2)c1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is OIPDHDOXCYXWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-28(2,3)26-20-25(32(4)31-26)27(34)30-24-8-5-7-22(19-24)21-9-11-23(12-10-21)29-13-6-14-33-15-17-35-18-16-33/h5,7-12,19-20,29H,6,13-18H2,1-4H3,(H,30,34).
What are the key properties of 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[3-[4-(3-morpholin-4-ylpropylamino)phenyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71070879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).