3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide

C30H28N6O2 — CID 22978102

IUPAC3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C30H28N6O2/c1-30(2,3)27-18-26(36(4)35-27)29(38)32-22-10-7-8-19(16-22)28(37)20-11-13-23-24(33-34-25(23)17-20)14-12-21-9-5-6-15-31-21/h5-18H,1-4H3,(H,32,38)(H,33,34)/b14-12+
InChIKeyDLOIETYWULEDMH-WYMLVPIESA-N
MW504.59 g/mol
LogP5.64
Rot. Bonds6

About 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide (PubChem CID 22978102) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide
PubChem CID22978102
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
InChIInChI=1S/C30H28N6O2/c1-30(2,3)27-18-26(36(4)35-27)29(38)32-22-10-7-8-19(16-22)28(37)20-11-13-23-24(33-34-25(23)17-20)14-12-21-9-5-6-15-31-21/h5-18H,1-4H3,(H,32,38)(H,33,34)/b14-12+
InChIKeyDLOIETYWULEDMH-WYMLVPIESA-N
XLogP5.64
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide (CID 22978102) is 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide?
The InChIKey is DLOIETYWULEDMH-WYMLVPIESA-N. The full InChI is InChI=1S/C30H28N6O2/c1-30(2,3)27-18-26(36(4)35-27)29(38)32-22-10-7-8-19(16-22)28(37)20-11-13-23-24(33-34-25(23)17-20)14-12-21-9-5-6-15-31-21/h5-18H,1-4H3,(H,32,38)(H,33,34)/b14-12+.
What are the key properties of 3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.64, 6 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-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 22978102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).