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

C27H32N8O2 — CID 53464347

IUPAC1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-21(29-26(36)23-12-19(2)35(31-23)27(3,4)5)14-25(18)34-17-24(30-32-34)20-13-22(16-28-15-20)33-8-10-37-11-9-33/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeyANTPPDMHFTWHJV-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.99
Rot. Bonds5

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

1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 53464347) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide
PubChem CID53464347
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-21(29-26(36)23-12-19(2)35(31-23)27(3,4)5)14-25(18)34-17-24(30-32-34)20-13-22(16-28-15-20)33-8-10-37-11-9-33/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeyANTPPDMHFTWHJV-UHFFFAOYSA-N
XLogP3.99
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide (CID 53464347) is 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is ANTPPDMHFTWHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18-6-7-21(29-26(36)23-12-19(2)35(31-23)27(3,4)5)14-25(18)34-17-24(30-32-34)20-13-22(16-28-15-20)33-8-10-37-11-9-33/h6-7,12-17H,8-11H2,1-5H3,(H,29,36).
What are the key properties of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide?
1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 53464347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).