2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide

C27H23N5O2 — CID 134136658

IUPAC2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)n(C)n1
InChIInChI=1S/C27H23N5O2/c1-18-15-26(32(2)31-18)27(33)28-20-9-6-10-21(16-20)34-22-12-13-23-24(29-30-25(23)17-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,28,33)(H,29,30)/b14-11+
InChIKeyLSSXJFNJVCNPID-SDNWHVSQSA-N
MW449.51 g/mol
LogP5.82
Rot. Bonds6

About 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide

2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide (PubChem CID 134136658) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
PubChem CID134136658
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)n(C)n1
InChIInChI=1S/C27H23N5O2/c1-18-15-26(32(2)31-18)27(33)28-20-9-6-10-21(16-20)34-22-12-13-23-24(29-30-25(23)17-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,28,33)(H,29,30)/b14-11+
InChIKeyLSSXJFNJVCNPID-SDNWHVSQSA-N
XLogP5.82
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide (CID 134136658) is 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)n[nH]c4c3)c2)n(C)n1.
What is the InChIKey of 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is LSSXJFNJVCNPID-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-18-15-26(32(2)31-18)27(33)28-20-9-6-10-21(16-20)34-22-12-13-23-24(29-30-25(23)17-22)14-11-19-7-4-3-5-8-19/h3-17H,1-2H3,(H,28,33)(H,29,30)/b14-11+.
What are the key properties of 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide?
2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 134136658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).