3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole

C30H36FN7 — CID 156501285

IUPAC3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole
SMILESCCN1CCC(n2cc(C=Cc3n[nH]c4cc(F)c(-c5ccc(CN6CCNCC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C30H36FN7/c1-2-36-13-9-25(10-14-36)38-21-23(19-33-38)5-8-29-27-17-26(28(31)18-30(27)35-34-29)24-6-3-22(4-7-24)20-37-15-11-32-12-16-37/h3-8,17-19,21,25,32H,2,9-16,20H2,1H3,(H,34,35)
InChIKeyKQAYKEXVIPDYGA-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.80
Rot. Bonds7

About 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole

3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole (PubChem CID 156501285) has the molecular formula C30H36FN7 and a molecular weight of 513.67 g/mol. Its IUPAC name is 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole.

Molecular Properties

Compound Name3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole
PubChem CID156501285
Molecular FormulaC30H36FN7
Molecular Weight513.67 g/mol
Exact Mass513.30
IUPAC Name3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole
SMILESCCN1CCC(n2cc(C=Cc3n[nH]c4cc(F)c(-c5ccc(CN6CCNCC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C30H36FN7/c1-2-36-13-9-25(10-14-36)38-21-23(19-33-38)5-8-29-27-17-26(28(31)18-30(27)35-34-29)24-6-3-22(4-7-24)20-37-15-11-32-12-16-37/h3-8,17-19,21,25,32H,2,9-16,20H2,1H3,(H,34,35)
InChIKeyKQAYKEXVIPDYGA-UHFFFAOYSA-N
XLogP4.80
TPSA65.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(E)-2-(1-cyclopropylpyrazol-4-yl)ethenyl]-1H-indazol-5-yl]-3,5-difluorobenzenesulfonamide
CID 164944606
6-fluoro-N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
CID 139431401
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate
CID 156792598
N-[[4-[(E)-2-[5-[1-(1-ethylpiperidin-4-yl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 155420591
1-[(4-fluoro-3-phenylphenyl)methyl]piperazine
CID 117429281
[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]methanethiol
CID 155403635
4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 156501305
1-[[4-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]piperidin-4-ol
CID 134593748
1-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 19618115
1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 99829138
N-[6-fluoro-3-[2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 69286407
4-[2-[(4-methylphenyl)methylamino]-5-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 163797509

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole?
The IUPAC name of 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole (CID 156501285) is 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole.
What is the SMILES notation for 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole?
The canonical SMILES for 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole is CCN1CCC(n2cc(C=Cc3n[nH]c4cc(F)c(-c5ccc(CN6CCNCC6)cc5)cc34)cn2)CC1.
What is the InChIKey of 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole?
The InChIKey is KQAYKEXVIPDYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7/c1-2-36-13-9-25(10-14-36)38-21-23(19-33-38)5-8-29-27-17-26(28(31)18-30(27)35-34-29)24-6-3-22(4-7-24)20-37-15-11-32-12-16-37/h3-8,17-19,21,25,32H,2,9-16,20H2,1H3,(H,34,35).
What are the key properties of 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole?
3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole has a molecular weight of 513.67 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole is sourced from PubChem (CID 156501285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).