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

C27H32N8O2 — CID 53464285

IUPAC3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)24-14-25(27(2,3)4)31-33(24)5)13-23(18)35-17-22(30-32-35)19-12-21(16-28-15-19)34-8-10-37-11-9-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeyPDPFIZJINIHYOS-UHFFFAOYSA-N
MW500.61 g/mol
LogP3.76
Rot. Bonds5

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

3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide (PubChem CID 53464285) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide
PubChem CID53464285
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC Name3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
InChIInChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)24-14-25(27(2,3)4)31-33(24)5)13-23(18)35-17-22(30-32-35)19-12-21(16-28-15-19)34-8-10-37-11-9-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36)
InChIKeyPDPFIZJINIHYOS-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide (CID 53464285) is 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2C)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide?
The InChIKey is PDPFIZJINIHYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18-6-7-20(29-26(36)24-14-25(27(2,3)4)31-33(24)5)13-23(18)35-17-22(30-32-35)19-12-21(16-28-15-19)34-8-10-37-11-9-34/h6-7,12-17H,8-11H2,1-5H3,(H,29,36).
What are the key properties of 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53464285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).