1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide

C30H39N9O — CID 53464536

IUPAC1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
InChIInChI=1S/C30H39N9O/c1-20(2)36-10-12-37(13-11-36)25-15-23(17-31-18-25)27-19-38(35-33-27)28-16-24(9-8-21(28)3)32-29(40)26-14-22(4)39(34-26)30(5,6)7/h8-9,14-20H,10-13H2,1-7H3,(H,32,40)
InChIKeyUXONOBNMDRJULU-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.68
Rot. Bonds6

About 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide

1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 53464536) has the molecular formula C30H39N9O and a molecular weight of 541.70 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide
PubChem CID53464536
Molecular FormulaC30H39N9O
Molecular Weight541.70 g/mol
Exact Mass541.33
IUPAC Name1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C)n(C(C)(C)C)n2)cc1-n1cc(-c2cncc(N3CCN(C(C)C)CC3)c2)nn1
InChIInChI=1S/C30H39N9O/c1-20(2)36-10-12-37(13-11-36)25-15-23(17-31-18-25)27-19-38(35-33-27)28-16-24(9-8-21(28)3)32-29(40)26-14-22(4)39(34-26)30(5,6)7/h8-9,14-20H,10-13H2,1-7H3,(H,32,40)
InChIKeyUXONOBNMDRJULU-UHFFFAOYSA-N
XLogP4.68
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.68
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-(4-propan-2-ylpiperazin-1-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-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide (CID 53464536) is 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-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-(4-propan-2-ylpiperazin-1-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-(4-propan-2-ylpiperazin-1-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(N3CCN(C(C)C)CC3)c2)nn1.
What is the InChIKey of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is UXONOBNMDRJULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O/c1-20(2)36-10-12-37(13-11-36)25-15-23(17-31-18-25)27-19-38(35-33-27)28-16-24(9-8-21(28)3)32-29(40)26-14-22(4)39(34-26)30(5,6)7/h8-9,14-20H,10-13H2,1-7H3,(H,32,40).
What are the key properties of 1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide?
1-tert-butyl-5-methyl-N-[4-methyl-3-[4-[5-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.68, 6 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-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 53464536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).