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

C27H22N6O2 — CID 22978009

IUPAC1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)nn1C
InChIInChI=1S/C27H22N6O2/c1-17-14-25(32-33(17)2)27(35)29-21-8-5-6-18(15-21)26(34)19-9-11-22-23(30-31-24(22)16-19)12-10-20-7-3-4-13-28-20/h3-16H,1-2H3,(H,29,35)(H,30,31)/b12-10+
InChIKeyQQSNYYWCGYMSGW-ZRDIBKRKSA-N
MW462.51 g/mol
LogP4.65
Rot. Bonds6

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

1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide (PubChem CID 22978009) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
PubChem CID22978009
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)nn1C
InChIInChI=1S/C27H22N6O2/c1-17-14-25(32-33(17)2)27(35)29-21-8-5-6-18(15-21)26(34)19-9-11-22-23(30-31-24(22)16-19)12-10-20-7-3-4-13-28-20/h3-16H,1-2H3,(H,29,35)(H,30,31)/b12-10+
InChIKeyQQSNYYWCGYMSGW-ZRDIBKRKSA-N
XLogP4.65
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide (CID 22978009) is 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)nn1C.
What is the InChIKey of 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is QQSNYYWCGYMSGW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-17-14-25(32-33(17)2)27(35)29-21-8-5-6-18(15-21)26(34)19-9-11-22-23(30-31-24(22)16-19)12-10-20-7-3-4-13-28-20/h3-16H,1-2H3,(H,29,35)(H,30,31)/b12-10+.
What are the key properties of 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide?
1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 22978009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).